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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:41 UTC

Update Date

2022-03-07 02:49:13 UTC

HMDB ID

HMDB0002204

Secondary Accession Numbers

HMDB0039128
HMDB02204
HMDB39128

Metabolite Identification

Common Name

Astaxanthin

Description

Astaxanthin is the main carotenoid pigment found in aquatic animals. It is also found in some birds, such as flamingoes, quails, and other species. This carotenoid is included in many well-known seafoods such as salmon, trout, red seabream, shrimp, lobster, and fish eggs. Astaxanthin, similar to other carotenoids, cannot be synthesized by animals and must be provided in the diet. Mammals, including humans, lack the ability to synthesize astaxanthin or to convert dietary astaxanthin into vitamin A. Astaxanthin belongs to the xanthophyll class of carotenoids. It is closely related to beta-carotene, lutein, and zeaxanthin, sharing with them many of the general metabolic and physiological functions attributed to carotenoids. In addition, astaxanthin has unique chemical properties based on its molecular structure. The presence of the hydroxyl (OH) and keto (CdO) moieties on each ionone ring explains some of its unique features, namely, the ability to be esterified and a higher antioxidant activity and a more polar nature than other carotenoids. In its free form, astaxanthin is considerably unstable and particularly susceptible to oxidation. Hence it is found in nature either conjugated with proteins (e.g. salmon muscle or lobster exoskeleton) or esterified with one or two fatty acids (monoester and diester forms) which stabilize the molecule. Various astaxanthin isomers have been characterized on the basis of the configuration of the two hydroxyl groups on the molecule. The geometrical and optical isomers of astaxanthin are distributed selectively in different tissues and levels of free astaxanthin in the liver are greater than the corresponding concentration in the plasma, suggesting concentrative uptake by the liver. Astaxanthin, similar to other carotenoids, is a very lipophilic compound and has a low oral bioavailability. This criterion has limited the ability to test this compound in well-defined rodent models of human disease (PMID: 16562856 ). Astaxanthin is a carotenoid widely used in salmonid and crustacean aquaculture to provide the pink colour characteristic of that species. This application has been well documented for over two decades and is currently the major market driver for the pigment. Additionally, astaxanthin also plays a key role as an intermediary in reproductive processes. Synthetic astaxanthin dominates the world market but recent interest in natural sources of the pigment has increased substantially. Common sources of natural astaxanthin are the green algae Haematococcus pluvialis (the red yeast), Phaffia rhodozyma, as well as crustacean byproducts. Astaxanthin possesses an unusual antioxidant activity which has caused a surge in the nutraceutical market for the encapsulated product. Also, health benefits such as cardiovascular disease prevention, immune system boosting, bioactivity against Helicobacter pylori, and cataract prevention, have been associated with astaxanthin consumption. Research on the health benefits of astaxanthin is very recent and has mostly been performed in vitro or at the pre-clinical level with humans (PMID: 16431409 ). Astaxanthin is used in fish farming to induce trout flesh colouring.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1572001071617042D          

 44 45  0  0  0  0            999 V2000
   -5.3581   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5024    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9313    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5024   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5015   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2160   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0726   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9305   -1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 24 27  1  0  0  0  0
 31 24  1  0  0  0  0
 21 31  1  0  0  0  0
M  END

HMDB0002204
     RDKit          3D
Astaxanthin
 96 97  0  0  0  0  0  0  0  0999 V2000
  -11.3277   -2.9580    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0407   -1.6868    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3159   -0.6134    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8714   -0.8140    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.0185    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -0.3423   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0782   -1.7036    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    0.5895   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    0.2558   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    1.1072   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    0.5794   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -0.8745   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9995   -1.2416   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8641   -0.7296    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -0.7186    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421   -1.9891    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9736   -3.1842    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2617   -2.0656    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -2.9475    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107   -1.0478    1.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2091   -1.1765    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4554    0.2982    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1733    0.4238    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    0.6606   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544    1.7195    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0721    0.5639   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9444    0.0612   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    3.3470    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8931   -0.0022   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0337   -1.2017    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    1.2611   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413   -1.7419    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -3.2631   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 71  1  0
 24 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 31 77  1  1
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  6
 42 96  1  0
M  END


  Mrv1572001071617042D          

 44 45  0  0  0  0            999 V2000
   -5.3581   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    1.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5024    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7870   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9305   -1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 22 26  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  1  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 41  2  0  0  0  0
 33 34  1  0  0  0  0
 34 42  1  1  0  0  0
 36 33  1  0  0  0  0
 35 36  2  0  0  0  0
 36 40  1  0  0  0  0
 35 37  1  0  0  0  0
 38 34  1  0  0  0  0
 39 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 27  1  0  0  0  0
 31 24  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002204

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

> <INCHI_KEY>
MQZIGYBFDRPAKN-UWFIBFSHSA-N

> <FORMULA>
C40H52O4

> <MOLECULAR_WEIGHT>
596.852

> <EXACT_MASS>
596.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76507314865347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
8.047382536

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.673757889095246

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071697897767283

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
195.98260000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002204
     RDKit          3D
Astaxanthin
 96 97  0  0  0  0  0  0  0  0999 V2000
  -11.3277   -2.9580    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0407   -1.6868    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3159   -0.6134    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8714   -0.8140    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.0185    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -0.3423   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0782   -1.7036    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    0.5895   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    0.2558   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    1.1072   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    0.5794   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -0.8745   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    1.4180   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    1.0036   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.8444   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.2804   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    1.6021   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    3.3813   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    1.9683   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.9638   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    1.1354   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896    0.0799   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.2416   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    0.2577   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -0.7296    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -0.7186    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421   -1.9891    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9736   -3.1842    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2617   -2.0656    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -2.9475    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107   -1.0478    1.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2091   -1.1765    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4554    0.2982    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1733    0.4238    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    0.6606   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544    1.7195    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0721    0.5639   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3871    1.4083   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2374    1.4905    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4717    0.2878   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2646   -0.7781    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.3701   -0.2102    0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4604   -1.5511    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0088   -2.1028    2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7789   -3.3985    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6228   -2.6955    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0704   -3.6748    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926   -1.8430    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863    1.0603   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057   -2.4160   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110   -1.6768    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7776   -2.1778    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803    1.5757   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -0.7859   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    2.1375   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -1.1764   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.3955   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.3073    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    2.4829   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.0440   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    2.8850   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.0612   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    3.3470    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    3.7485   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    3.3001   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.9049   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -0.0022   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    2.0911   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982   -1.9755    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -1.7126   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -1.2017    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    1.2611   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413   -1.7419    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -3.2631   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037   -3.2182    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -4.0850    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3642   -1.1226    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -0.6613    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2824    0.6512    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3806    1.0392    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    1.6551   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -0.0907   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6828    0.5975   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2379    2.3181   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075    1.6901    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4332    2.3469    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9562    2.2992   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383    0.8325   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2336    1.8094   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3340    2.1179    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1701    2.0870    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3239    0.8690    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3805    0.0903   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0667    1.2541   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6421   -1.4792   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8997   -0.9696    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43  2  1  0
 34 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 31 77  1  1
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  6
 42 96  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0     -10.002  -0.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.668   0.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.335  -0.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.668   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.001   0.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.667  -0.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.333   0.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.000  -0.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.333   1.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.666   0.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.668  -0.376   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   0.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.335  -0.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.669   0.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.335  -1.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.002  -0.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.336   0.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.670  -0.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.003   0.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.670  -1.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.671   0.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.671   1.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.337  -0.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.338   0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.004   2.704   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.337   2.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.338   1.934   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.004   4.244   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.672   2.704   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.774  -1.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.004  -0.376   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.234  -1.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.003  -2.686   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.337  -1.916   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.669  -0.376   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.669  -1.916   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.336   0.394   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.337  -0.376   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.003   0.394   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.336  -2.686   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.003  -4.226   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -16.670  -2.686   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.773   1.727   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.233   1.727   0.000  0.00  0.00           C+0
CONECT    1   37    2                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   23                                                       
CONECT   20   18                                                            
CONECT   21   22   23   31                                                  
CONECT   22   26   25   21                                                  
CONECT   23   19   21                                                       
CONECT   24   27   31                                                       
CONECT   25   28   27   22                                                  
CONECT   26   22                                                            
CONECT   27   29   25   24                                                  
CONECT   28   25                                                            
CONECT   29   27                                                            
CONECT   30   31                                                            
CONECT   31   30   32   24   21                                             
CONECT   32   31                                                            
CONECT   33   41   34   36                                                  
CONECT   34   33   42   38                                                  
CONECT   35   36   37   39                                                  
CONECT   36   33   35   40                                                  
CONECT   37    1   35                                                       
CONECT   38   34   39                                                       
CONECT   39   38   35   43   44                                             
CONECT   40   36                                                            
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   39                                                            
CONECT   44   39                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0002204
HETATM    1  C1  UNL     1     -11.328  -2.958   1.146  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.041  -1.687   0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.316  -0.613   0.356  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.871  -0.814   0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.923   0.018   0.000  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.487  -0.342  -0.015  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.078  -1.704   0.348  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.576   0.590  -0.306  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.154   0.256  -0.336  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.179   1.107  -0.550  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.822   0.579  -0.538  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.595  -0.874  -0.440  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.815   1.418  -0.669  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.435   1.004  -0.659  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.618   1.844  -0.744  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.929   1.280  -0.711  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.108   1.602  -0.704  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.541   3.381  -0.757  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.448   1.968  -0.697  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.356   0.964  -0.511  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.786   1.135  -0.453  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.590   0.080  -0.260  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.000  -1.242  -0.117  1.00  0.00           C  
HETATM   24  C24 UNL     1       9.054   0.258  -0.048  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.864  -0.730   0.124  1.00  0.00           C  
HETATM   26  C26 UNL     1      11.283  -0.719   0.344  1.00  0.00           C  
HETATM   27  C27 UNL     1      11.842  -1.989   0.486  1.00  0.00           C  
HETATM   28  C28 UNL     1      10.974  -3.184   0.394  1.00  0.00           C  
HETATM   29  C29 UNL     1      13.262  -2.066   0.747  1.00  0.00           C  
HETATM   30  O1  UNL     1      13.965  -2.947   0.217  1.00  0.00           O  
HETATM   31  C30 UNL     1      13.811  -1.048   1.666  1.00  0.00           C  
HETATM   32  O2  UNL     1      15.209  -1.176   1.824  1.00  0.00           O  
HETATM   33  C31 UNL     1      13.455   0.298   1.162  1.00  0.00           C  
HETATM   34  C32 UNL     1      12.173   0.424   0.363  1.00  0.00           C  
HETATM   35  C33 UNL     1      12.591   0.661  -1.133  1.00  0.00           C  
HETATM   36  C34 UNL     1      11.554   1.720   0.801  1.00  0.00           C  
HETATM   37  C35 UNL     1     -12.072   0.564  -0.048  1.00  0.00           C  
HETATM   38  C36 UNL     1     -11.387   1.408  -1.153  1.00  0.00           C  
HETATM   39  C37 UNL     1     -12.237   1.491   1.136  1.00  0.00           C  
HETATM   40  C38 UNL     1     -13.472   0.288  -0.593  1.00  0.00           C  
HETATM   41  C39 UNL     1     -14.265  -0.778   0.021  1.00  0.00           C  
HETATM   42  O3  UNL     1     -15.370  -0.210   0.682  1.00  0.00           O  
HETATM   43  C40 UNL     1     -13.460  -1.551   0.986  1.00  0.00           C  
HETATM   44  O4  UNL     1     -14.009  -2.103   2.013  1.00  0.00           O  
HETATM   45  H1  UNL     1     -10.779  -3.398   0.295  1.00  0.00           H  
HETATM   46  H2  UNL     1     -10.623  -2.695   1.970  1.00  0.00           H  
HETATM   47  H3  UNL     1     -12.070  -3.675   1.564  1.00  0.00           H  
HETATM   48  H4  UNL     1      -9.493  -1.843   0.537  1.00  0.00           H  
HETATM   49  H5  UNL     1      -9.186   1.060  -0.220  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.006  -2.416  -0.485  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.111  -1.677   0.968  1.00  0.00           H  
HETATM   52  H8  UNL     1      -7.778  -2.178   1.103  1.00  0.00           H  
HETATM   53  H9  UNL     1      -6.980   1.576  -0.496  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.899  -0.786  -0.181  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.393   2.137  -0.721  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.618  -1.176  -0.801  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.315  -1.396  -1.164  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.832  -1.307   0.536  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.056   2.483  -0.795  1.00  0.00           H  
HETATM   60  H16 UNL     1      -0.206  -0.044  -0.573  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.361   2.885  -0.830  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.944   0.061  -0.707  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.082   3.347   0.197  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.544   3.748  -0.743  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.114   3.300  -1.701  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.934   2.905  -0.821  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.893  -0.002  -0.418  1.00  0.00           H  
HETATM   68  H24 UNL     1       7.301   2.091  -0.557  1.00  0.00           H  
HETATM   69  H25 UNL     1       7.598  -1.975   0.488  1.00  0.00           H  
HETATM   70  H26 UNL     1       6.764  -1.713  -1.098  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.034  -1.202   0.492  1.00  0.00           H  
HETATM   72  H28 UNL     1       9.416   1.261  -0.070  1.00  0.00           H  
HETATM   73  H29 UNL     1       9.341  -1.742   0.066  1.00  0.00           H  
HETATM   74  H30 UNL     1      10.499  -3.263  -0.610  1.00  0.00           H  
HETATM   75  H31 UNL     1      10.204  -3.218   1.194  1.00  0.00           H  
HETATM   76  H32 UNL     1      11.620  -4.085   0.548  1.00  0.00           H  
HETATM   77  H33 UNL     1      13.364  -1.123   2.706  1.00  0.00           H  
HETATM   78  H34 UNL     1      15.387  -0.661   2.732  1.00  0.00           H  
HETATM   79  H35 UNL     1      14.282   0.651   0.498  1.00  0.00           H  
HETATM   80  H36 UNL     1      13.381   1.039   2.014  1.00  0.00           H  
HETATM   81  H37 UNL     1      12.252   1.655  -1.474  1.00  0.00           H  
HETATM   82  H38 UNL     1      12.089  -0.091  -1.792  1.00  0.00           H  
HETATM   83  H39 UNL     1      13.683   0.598  -1.152  1.00  0.00           H  
HETATM   84  H40 UNL     1      11.238   2.318  -0.077  1.00  0.00           H  
HETATM   85  H41 UNL     1      10.807   1.690   1.573  1.00  0.00           H  
HETATM   86  H42 UNL     1      12.433   2.347   1.253  1.00  0.00           H  
HETATM   87  H43 UNL     1     -10.956   2.299  -0.701  1.00  0.00           H  
HETATM   88  H44 UNL     1     -10.738   0.833  -1.795  1.00  0.00           H  
HETATM   89  H45 UNL     1     -12.234   1.809  -1.803  1.00  0.00           H  
HETATM   90  H46 UNL     1     -11.334   2.118   1.181  1.00  0.00           H  
HETATM   91  H47 UNL     1     -13.170   2.087   1.053  1.00  0.00           H  
HETATM   92  H48 UNL     1     -12.324   0.869   2.060  1.00  0.00           H  
HETATM   93  H49 UNL     1     -13.380   0.090  -1.714  1.00  0.00           H  
HETATM   94  H50 UNL     1     -14.067   1.254  -0.580  1.00  0.00           H  
HETATM   95  H51 UNL     1     -14.642  -1.479  -0.776  1.00  0.00           H  
HETATM   96  H52 UNL     1     -15.900  -0.970   1.056  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   43
CONECT    3    4   37
CONECT    4    5    5   48
CONECT    5    6   49
CONECT    6    7    8    8
CONECT    7   50   51   52
CONECT    8    9   53
CONECT    9   10   10   54
CONECT   10   11   55
CONECT   11   12   13   13
CONECT   12   56   57   58
CONECT   13   14   59
CONECT   14   15   15   60
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   19
CONECT   18   63   64   65
CONECT   19   20   20   66
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   25   72
CONECT   25   26   73
CONECT   26   27   27   34
CONECT   27   28   29
CONECT   28   74   75   76
CONECT   29   30   30   31
CONECT   31   32   33   77
CONECT   32   78
CONECT   33   34   79   80
CONECT   34   35   36
CONECT   35   81   82   83
CONECT   36   84   85   86
CONECT   37   38   39   40
CONECT   38   87   88   89
CONECT   39   90   91   92
CONECT   40   41   93   94
CONECT   41   42   43   95
CONECT   42   96
CONECT   43   44   44
END

HMDB0002204
     RDKit          3D
Astaxanthin
 96 97  0  0  0  0  0  0  0  0999 V2000
  -11.3277   -2.9580    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0407   -1.6868    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3159   -0.6134    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8714   -0.8140    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.0185    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -0.3423   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0782   -1.7036    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    0.5895   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    0.2558   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    1.1072   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    0.5794   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -0.8745   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    1.4180   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    1.0036   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.8444   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.2804   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    1.6021   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    3.3813   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    1.9683   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.9638   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    1.1354   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896    0.0799   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.2416   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    0.2577   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -0.7296    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -0.7186    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421   -1.9891    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9736   -3.1842    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2617   -2.0656    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -2.9475    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107   -1.0478    1.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2091   -1.1765    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4554    0.2982    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1733    0.4238    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    0.6606   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544    1.7195    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0721    0.5639   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3871    1.4083   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2374    1.4905    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4717    0.2878   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2646   -0.7781    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.3701   -0.2102    0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4604   -1.5511    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0088   -2.1028    2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7789   -3.3985    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6228   -2.6955    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0704   -3.6748    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926   -1.8430    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863    1.0603   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057   -2.4160   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110   -1.6768    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7776   -2.1778    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803    1.5757   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -0.7859   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    2.1375   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -1.1764   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.3955   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.3073    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    2.4829   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.0440   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    2.8850   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.0612   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    3.3470    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    3.7485   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    3.3001   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.9049   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -0.0022   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    2.0911   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982   -1.9755    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -1.7126   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -1.2017    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    1.2611   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413   -1.7419    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -3.2631   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037   -3.2182    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -4.0850    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3642   -1.1226    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -0.6613    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2824    0.6512    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3806    1.0392    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523    1.6551   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -0.0907   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6828    0.5975   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2379    2.3181   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075    1.6901    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4332    2.3469    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9562    2.2992   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383    0.8325   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2336    1.8094   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3340    2.1179    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1701    2.0870    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3239    0.8690    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3805    0.0903   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0667    1.2541   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6421   -1.4792   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8997   -0.9696    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  8  9  1  0
  9 10  2  0
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 42 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,3's)-Astaxanthin	ChEBI
3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione	ChEBI
3,3'-Dihydroxy-beta-carotene-4,4'-dione	ChEBI
all-trans-(3S,3's)-Astaxanthin	ChEBI
Astaxanthine	ChEBI
e 161J	ChEBI
Ovoester	ChEBI
(3S,3's)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione	Kegg
3,3'-Dihydroxy-b,b-carotene-4,4'-dione	Generator
3,3'-Dihydroxy-β,β-carotene-4,4'-dione	Generator
3,3'-Dihydroxy-b-carotene-4,4'-dione	Generator
3,3'-Dihydroxy-β-carotene-4,4'-dione	Generator
(3S,3's)-3,3'-Dihydroxy-b,b-carotene-4,4'-dione	Generator
(3S,3's)-3,3'-Dihydroxy-β,β-carotene-4,4'-dione	Generator
(3S,3's)-all-trans-Astaxanthin	HMDB
all-trans-3,3'-Dihydroxy-b-carotene-4,4'-dione (8ci)	HMDB
all-trans-3,3'-Dihydroxy-beta-carotene-4,4'-dione (8ci)	HMDB
all-trans-Astaxanthin	HMDB
AstaREAL	HMDB
Astaxanthin (6ci)	HMDB
BioAstin	HMDB
BioAstin oleoresin	HMDB
Carophyll pink	HMDB
Lucantin pink	HMDB
Natupink	HMDB
trans-Astaxanthin	HMDB
e-Astaxanthin	HMDB
(3S,3’S)-3,3’-dihydroxy-β,β-carotene-4,4’-dione	HMDB
(3S,3’S)-astaxanthin	HMDB
(3S,3’S)-all-trans-astaxanthin	HMDB
(S,S)-Astaxanthin	HMDB
all-trans-(3S,3’S)-astaxanthin	HMDB
Astaxanthin	HMDB

Chemical Formula

C₄₀H₅₂O₄

Average Molecular Weight

596.852

Monoisotopic Molecular Weight

596.386560154

IUPAC Name

(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

astaxanthin

CAS Registry Number

472-61-7

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

InChI Key

MQZIGYBFDRPAKN-UWFIBFSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carotenone (CHEBI:40968 )
carotenol (CHEBI:40968 )
C40 isoprenoids (tetraterpenes) (C08580 )
Carotenoids (C08580 )
C40 isoprenoids (tetraterpenes) (LMPR01070263 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039128)
Membrane (HMDB: HMDB0039128)

Source

Exogenous

Exogenous (HMDB: HMDB0039128)

Food

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Endogenous

Endogenous (HMDB: HMDB0039128)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182.5 °C	Not Available
Boiling Point	774.04 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7.9e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.163 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00067 g/L	ALOGPS
logP	7.4	ALOGPS
logP	8.05	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.98 m³·mol⁻¹	ChemAxon
Polarizability	73.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	258.751	30932474
DeepCCS	[M-H]-	257.0	30932474
DeepCCS	[M-2H]-	291.032	30932474
DeepCCS	[M+Na]+	264.945	30932474
AllCCS	[M+H]+	260.6	32859911
AllCCS	[M+H-H2O]+	258.9	32859911
AllCCS	[M+NH4]+	262.1	32859911
AllCCS	[M+Na]+	262.5	32859911
AllCCS	[M-H]-	235.5	32859911
AllCCS	[M+Na-2H]-	239.6	32859911
AllCCS	[M+HCOO]-	244.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	5.54 minutes	32390414
Predicted by Siyang on May 30, 2022	37.9537 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5521.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	986.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	379.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	537.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1584.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1190.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3215.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1188.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2438.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1212.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	829.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	397.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	827.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Astaxanthin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C	6997.9	Standard polar	33892256
Astaxanthin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C	5013.8	Standard non polar	33892256
Astaxanthin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C	4994.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Astaxanthin,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1=O	4995.5	Semi standard non polar	33892256
Astaxanthin,1TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)C[C@H](O)C1=O	4918.1	Semi standard non polar	33892256
Astaxanthin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)C1=O	4925.8	Semi standard non polar	33892256
Astaxanthin,2TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1=O	4813.6	Semi standard non polar	33892256
Astaxanthin,2TMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)C1=O	4836.2	Semi standard non polar	33892256
Astaxanthin,2TMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4770.8	Semi standard non polar	33892256
Astaxanthin,3TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)C1=O	4740.0	Semi standard non polar	33892256
Astaxanthin,3TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)C1=O	4672.6	Standard non polar	33892256
Astaxanthin,3TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)C1=O	4760.4	Standard polar	33892256
Astaxanthin,3TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4672.9	Semi standard non polar	33892256
Astaxanthin,3TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4550.6	Standard non polar	33892256
Astaxanthin,3TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C	4799.2	Standard polar	33892256
Astaxanthin,4TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4598.0	Semi standard non polar	33892256
Astaxanthin,4TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4551.6	Standard non polar	33892256
Astaxanthin,4TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4709.3	Standard polar	33892256
Astaxanthin,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1=O	5196.2	Semi standard non polar	33892256
Astaxanthin,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)C[C@H](O)C1=O	5169.0	Semi standard non polar	33892256
Astaxanthin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=O	5362.6	Semi standard non polar	33892256
Astaxanthin,2TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1=O	5306.0	Semi standard non polar	33892256
Astaxanthin,2TBDMS,isomer #3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=O	5313.5	Semi standard non polar	33892256
Astaxanthin,2TBDMS,isomer #4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C	5266.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2000090000-c6336112eb898c2f0a48	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-3000019000-6b5720849187b199d6bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Astaxanthin GC-MS ("Astaxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Astaxanthin 30V, Positive-QTOF	splash10-0002-0961030000-dc7a74c186ee85f204fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Astaxanthin 30V, Positive-QTOF	splash10-0002-0961030000-368bb77cba4aef27a5cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Astaxanthin 20V, Positive-QTOF	splash10-0002-0000090000-ce16b33770cb7a4b2ff7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 10V, Positive-QTOF	splash10-0002-0232390000-f37e3530214c99f63306	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 20V, Positive-QTOF	splash10-004i-1296830000-ac8ea41a53a053acb7c8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 40V, Positive-QTOF	splash10-03fr-0185910000-7af6a00762ad7e8ee75d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 10V, Negative-QTOF	splash10-0002-0000090000-248171e80348a7e1d17e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 20V, Negative-QTOF	splash10-0002-0000090000-b9759de23c7494bb7b2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 40V, Negative-QTOF	splash10-004i-0333390000-074ea5de5d017bafdb5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 10V, Positive-QTOF	splash10-004m-0142590000-4e72a5bda186fd51912c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 20V, Positive-QTOF	splash10-03fr-0195650000-3ee8ba797d4a2fb9c80f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 40V, Positive-QTOF	splash10-01u3-0013900000-71e9a6336700d9e8fca6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 10V, Negative-QTOF	splash10-0002-0001090000-836dc358b0a566457c26	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 20V, Negative-QTOF	splash10-004j-0117190000-07d5d205542df36e4f5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Astaxanthin 40V, Negative-QTOF	splash10-002b-0239230000-7be6270484a4c641a468	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.092 +/- 0.025 uM	Adult (>18 years old)	Both	Normal	12885395	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06543

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Astaxanthin

METLIN ID

3671

PubChem Compound

5281224

PDB ID

Not Available

ChEBI ID

40968

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1416251

References

Synthesis Reference

Berg, Michael; Essl, Stefan; Hugentobler, Max. Process for the preparation of astaxanthin. PCT Int. Appl. (2007), 19pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Hussein G, Sankawa U, Goto H, Matsumoto K, Watanabe H: Astaxanthin, a carotenoid with potential in human health and nutrition. J Nat Prod. 2006 Mar;69(3):443-9. [PubMed:16562856 ]
Higuera-Ciapara I, Felix-Valenzuela L, Goycoolea FM: Astaxanthin: a review of its chemistry and applications. Crit Rev Food Sci Nutr. 2006;46(2):185-96. [PubMed:16431409 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Astaxanthin (HMDB0002204)

MOL for HMDB0002204 (Astaxanthin)

3D MOL for HMDB0002204 (Astaxanthin)

3D SDF for HMDB0002204 (Astaxanthin)

3D-SDF for HMDB0002204 (Astaxanthin)

PDB for HMDB0002204 (Astaxanthin)

3D PDB for HMDB0002204 (Astaxanthin)

SMILES for HMDB0002204 (Astaxanthin)

INCHI for HMDB0002204 (Astaxanthin)

Structure for HMDB0002204 (Astaxanthin)

3D Structure for HMDB0002204 (Astaxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra