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Showing metabocard for (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA (HMDB0301285)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-21 22:41:28 UTC
Update Date2021-10-01 16:53:59 UTC
HMDB IDHMDB0301285
Secondary Accession NumbersNone
Metabolite Identification
Common Name(5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA
Description(5e,8e,11e)-hexadeca-5,8,11-trienedioyl-coa is an acyl-CoA or acyl-coenzyme A. More specifically, it is a (5E_8E_11E)-hexadeca-5_8_11-trienedioic acid thioester of coenzyme A. (5e,8e,11e)-hexadeca-5,8,11-trienedioyl-coa is an acyl-CoA with 16 fatty acid group as the acyl moiety attached to coenzyme A. Coenzyme A was discovered in 1946 by Fritz Lipmann (Journal of Biological Chemistry (1946) 162 (3): 743–744) and its structure was determined in the early 1950s at the Lister Institute in London. Coenzyme A is a complex, thiol-containing molecule that is naturally synthesized from pantothenate (vitamin B5), which is found in various foods such as meat, vegetables, cereal grains, legumes, eggs, and milk. More specifically, coenzyme A (CoASH or CoA) consists of a beta-mercaptoethylamine group linked to the vitamin pantothenic acid (B5) through an amide linkage and 3'-phosphorylated ADP. Coenzyme A is synthesized in a five-step process that requires four molecules of ATP, pantothenate and cysteine. It is believed that there are more than 1100 types of acyl-CoA’s in the human body, which also corresponds to the number of acylcarnitines in the human body. Acyl-CoAs exists in all living species, ranging from bacteria to plants to humans. The general role of acyl-CoA’s is to assist in transferring fatty acids from the cytoplasm to mitochondria. This process facilitates the production of fatty acids in cells, which are essential in cell membrane structure. Acyl-CoA's are also susceptible to beta oxidation, forming, ultimately, acetyl-CoA. Acetyl-CoA can enter the citric acid cycle, eventually forming several equivalents of ATP. In this way, fats are converted to ATP -- or biochemical energy. Acyl-CoAs can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain acyl-CoAs; 2) medium-chain acyl-CoAs; 3) long-chain acyl-CoAs; and 4) very long-chain acyl-CoAs; 5) hydroxy acyl-CoAs; 6) branched chain acyl-CoAs; 7) unsaturated acyl-CoAs; 8) dicarboxylic acyl-CoAs and 9) miscellaneous acyl-CoAs. Short-chain acyl-CoAs have acyl-groups with two to four carbons (C2-C4), medium-chain acyl-CoAs have acyl-groups with five to eleven carbons (C5-C11), long-chain acyl-CoAs have acyl-groups with twelve to twenty carbons (C12-C20) while very long-chain acyl-CoAs have acyl groups with more than 20 carbons. (5e,8e,11e)-hexadeca-5,8,11-trienedioyl-coa is therefore classified as a long chain acyl-CoA. The oxidative degradation of fatty acids is a two-step process, catalyzed by acyl-CoA synthetase/synthase. Fatty acids are first converted to their acyl phosphate, the precursor to acyl-CoA. The latter conversion is mediated by acyl-CoA synthase. Three types of acyl-CoA synthases are employed, depending on the chain length of the fatty acid. (5e,8e,11e)-hexadeca-5,8,11-trienedioyl-coa, being a long chain acyl-CoA is a substrate for long chain acyl-CoA synthase. The second step of fatty acid degradation is beta oxidation. Beta oxidation occurs in mitochondria and, in the case of very long chain acyl-CoAs, the peroxisome. After its formation in the cytosol, (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA into (5E_8E_11E)-hexadeca-5_8_11-trienedioylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, (5E_8E_11E)-hexadeca-5_8_11-trienedioylcarnitine is converted back to (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA occurs in four steps. First, since (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA is a long chain acyl-CoA it is the substrate for a long chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA, creating a double bond between the alpha and beta carbons. FAD is the hydrogen acceptor, yielding FADH2. Second, Enoyl-CoA hydrase catalyzes the addition of water across the newly formed double bond to make an alcohol. Third, 3-hydroxyacyl-CoA dehydrogenase oxidizes the alcohol group to a ketone and NADH is produced from NAD+. Finally, Thiolase cleaves between the alpha carbon and ketone to release one molecule of acetyl-CoA and a new acyl-CoA which is now 2 carbons shorter. This four-step process repeats until (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA has had all its carbons removed from the chain, leaving only acetyl-CoA. Beta oxidation, as well as alpha-oxidation, also occurs in the peroxisome. The peroxisome handles beta oxidation of fatty acids that have more than 20 carbons in their chain because the peroxisome contains very-long-chain Acyl-CoA synthetases and dehydrogenases. The heart primarily metabolizes fat for energy and Acyl-CoA metabolism has been identified as a critical molecule in early-stage heart muscle pump failure. Cellular acyl-CoA content also correlates with insulin resistance, suggesting that it can mediate lipotoxicity in non-adipose tissues. Acyl-CoA: diacylglycerol acyltransferase (DGAT) plays an important role in energy metabolism on account of key enzyme in triglyceride biosynthesis. The study of acyl-CoAs is an active area of research and it is likely that many novel acyl-CoAs will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)


  Mrv1652304102103232D          

 67 69  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)

HMDB0301285
     RDKit          3D
(5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA
125127  0  0  0  0  0  0  0  0999 V2000
   -2.2522   -1.4834    2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.2218    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.4042    3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    0.0158    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.2331    1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    1.6448   -0.1510 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1428    2.7554   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.3382   -1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056    2.3163    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3713   -0.4128   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5972    0.0657   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0463   -0.1390   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4918   -1.3452   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9823   -2.4296   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)


  Mrv1652304102103232D          

 67 69  0  0  0  0            999 V2000
   16.9117    7.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9117    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6262    6.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1973    5.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    3.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3281    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3446    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0590    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8127    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1852    1.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 64 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301285

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC=CCC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h3-4,7-10,23-25,30-32,36,49-50H,5-6,11-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)

> <INCHI_KEY>
BUIFODHCEPWLOQ-UHFFFAOYSA-N

> <FORMULA>
C37H58N7O19P3S

> <MOLECULAR_WEIGHT>
1029.88

> <EXACT_MASS>
1029.272104844

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
97.86981546151893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-16-oxohexadeca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
-1.8077310121820827

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8996420405957775

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209352937118952

> <JCHEM_PKA_STRONGEST_BASIC>
3.954194694026811

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
241.66310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-16-oxohexadeca-5,8,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)

HMDB0301285
     RDKit          3D
(5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA
125127  0  0  0  0  0  0  0  0999 V2000
   -2.2522   -1.4834    2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.2218    2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.4042    3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    0.0158    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.2331    1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    1.6448   -0.1510 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1428    2.7554   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.3382   -1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056    2.3163    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    1.1526    0.5212 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9572   -0.0262    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7630    1.7871    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5329    0.5921   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3713   -0.4128   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1838   -0.9367   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9860    0.0441   -2.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9009   -0.6130   -2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2074    0.0224   -2.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0049    0.1864   -3.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1395    0.8032   -3.5343 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1037    1.0548   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9794    1.6564   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2385    2.1658   -1.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5721    1.7255   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3749    1.2331    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5154    0.6461   -0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8914    0.5630   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0794   -2.0204   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5324   -2.8883   -3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -1.9494   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6791   -3.1828   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1756   -3.5819    0.8620 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.6244   -4.0786    0.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1782   -4.7796    1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1332   -2.2258    1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.0066    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    2.0532    3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    1.2805    2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    2.0477    1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    0.7069    2.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.8762    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    2.3148    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    2.4606    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    1.4367    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    3.6919    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    3.8756   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    3.5974    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4966    3.8199   -0.2767 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    2.4475   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629    2.6065   -2.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    1.2032   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    0.0657   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0463   -0.1390   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4918   -1.3452   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9823   -2.4296   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901   -2.6656   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6485   -2.9339   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5252   -2.9602   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9697   -3.2157   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8593   -2.1554   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7413   -1.4536   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0445   -1.5846    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8309   -0.2780    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3946    0.1592    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2199    1.4614    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2112    1.9790    2.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9806    2.0980    1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -1.4655    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -2.2809    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -1.8379    3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -0.8935    4.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -1.0554    3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    0.6115    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.7718    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.0821    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    0.6332   -2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6465    1.3677    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9582   -0.0302    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6839   -1.2196    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4688   -1.3727   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5220   -0.6123   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7535   -0.1422   -4.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3819    3.1113   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0721    1.5521   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1578    1.3471    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1405   -2.2336   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5990   -2.6116   -3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7931   -1.5284   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3974   -5.6809    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7989   -2.2820    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    0.9287    4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    2.5164    3.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.0784    3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.3062    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    0.4160    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    2.7998    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    2.8656    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    4.5255    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.9464   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    3.2103   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    2.5507    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    4.3060    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.3088   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    0.9274   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    0.3703   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -0.8565   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -0.2001   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6929    0.6919   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -1.2429   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2522   -3.2353   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6483   -3.6273   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -1.8824    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0174   -3.1071    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1476   -2.7775   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1784   -3.4647    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2642   -4.1516   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7513   -1.9279   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3284   -0.6891   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4605   -2.3685    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1438   -1.8188    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -0.4082    2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281    0.5200    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7480   -0.5835    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    0.1573    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8676    3.0714    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67125  1  0
M  END
Download

PDB for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)

HEADER    PROTEIN                                 10-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-21         0                                  
HETATM    1  O   UNK     0      31.569  14.273   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      31.569  12.733   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      32.902  11.963   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      30.235  11.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.235  10.423   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.901   9.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.901   8.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.568   7.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.568   5.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.901   5.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.901   3.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.235   2.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.569   3.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.902   2.723   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.236   3.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.570   2.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.903   3.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.237   2.723   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      38.237   1.183   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      39.571   3.493   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      40.904   2.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.238   3.493   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      43.572   2.723   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      44.905   3.493   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      44.905   5.033   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      46.239   2.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.573   3.493   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      48.906   2.723   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      50.240   3.493   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      50.240   5.033   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      51.574   2.723   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      51.574   1.183   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      52.907   3.493   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.677   2.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.137   4.826   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      54.241   4.263   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      55.575   3.493   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      56.908   4.263   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      57.678   2.929   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      56.138   5.596   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      58.242   5.033   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      59.576   4.263   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      58.806   2.929   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      60.346   5.596   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      60.910   3.493   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      62.243   4.263   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      63.577   3.493   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      64.984   4.119   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      66.014   2.975   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      67.546   3.136   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      68.316   4.469   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      69.822   4.149   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      69.983   2.617   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      71.229   1.712   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      71.068   0.181   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      69.661  -0.446   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      68.415   0.459   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      68.576   1.991   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      72.636   2.339   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      65.244   1.641   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      65.871   0.234   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      63.738   1.961   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      62.593   0.931   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0      61.129   1.406   0.000  0.00  0.00           P+0
HETATM   65  O   UNK     0      61.605   2.871   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      60.653  -0.058   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      59.664   1.882   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   62                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   60                                                  
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53   50                                                  
CONECT   59   54                                                            
CONECT   60   49   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   47   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66   67                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   64                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END
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3D PDB for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)

COMPND    HMDB0301285
HETATM    1  C1  UNL     1      -2.252  -1.483   2.725  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.017  -0.222   2.672  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.225  -0.404   3.611  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.582   0.016   1.303  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.289   1.233   1.330  1.00  0.00           O  
HETATM    6  P1  UNL     1      -4.963   1.645  -0.151  1.00  0.00           P  
HETATM    7  O2  UNL     1      -4.143   2.755  -0.828  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.977   0.338  -1.214  1.00  0.00           O  
HETATM    9  O4  UNL     1      -6.506   2.316   0.081  1.00  0.00           O  
HETATM   10  P2  UNL     1      -7.630   1.153   0.521  1.00  0.00           P  
HETATM   11  O5  UNL     1      -6.957  -0.026   1.187  1.00  0.00           O  
HETATM   12  O6  UNL     1      -8.763   1.787   1.634  1.00  0.00           O  
HETATM   13  O7  UNL     1      -8.533   0.592  -0.806  1.00  0.00           O  
HETATM   14  C5  UNL     1      -9.371  -0.413  -0.318  1.00  0.00           C  
HETATM   15  C6  UNL     1     -10.184  -0.937  -1.451  1.00  0.00           C  
HETATM   16  O8  UNL     1     -10.986   0.044  -2.032  1.00  0.00           O  
HETATM   17  C7  UNL     1     -11.901  -0.613  -2.826  1.00  0.00           C  
HETATM   18  N1  UNL     1     -13.207   0.022  -2.832  1.00  0.00           N  
HETATM   19  C8  UNL     1     -14.005   0.186  -3.903  1.00  0.00           C  
HETATM   20  N2  UNL     1     -15.140   0.803  -3.534  1.00  0.00           N  
HETATM   21  C9  UNL     1     -15.104   1.055  -2.216  1.00  0.00           C  
HETATM   22  C10 UNL     1     -15.979   1.656  -1.320  1.00  0.00           C  
HETATM   23  N3  UNL     1     -17.239   2.166  -1.734  1.00  0.00           N  
HETATM   24  N4  UNL     1     -15.572   1.725  -0.037  1.00  0.00           N  
HETATM   25  C11 UNL     1     -14.375   1.233   0.350  1.00  0.00           C  
HETATM   26  N5  UNL     1     -13.515   0.646  -0.508  1.00  0.00           N  
HETATM   27  C12 UNL     1     -13.891   0.563  -1.790  1.00  0.00           C  
HETATM   28  C13 UNL     1     -12.079  -2.020  -2.281  1.00  0.00           C  
HETATM   29  O9  UNL     1     -11.532  -2.888  -3.205  1.00  0.00           O  
HETATM   30  C14 UNL     1     -11.219  -1.949  -1.024  1.00  0.00           C  
HETATM   31  O10 UNL     1     -10.679  -3.183  -0.704  1.00  0.00           O  
HETATM   32  P3  UNL     1     -11.176  -3.582   0.862  1.00  0.00           P  
HETATM   33  O11 UNL     1     -12.624  -4.079   0.854  1.00  0.00           O  
HETATM   34  O12 UNL     1     -10.178  -4.780   1.538  1.00  0.00           O  
HETATM   35  O13 UNL     1     -11.133  -2.226   1.871  1.00  0.00           O  
HETATM   36  C15 UNL     1      -2.284   1.007   3.196  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.194   2.053   3.001  1.00  0.00           O  
HETATM   38  C16 UNL     1      -1.074   1.280   2.373  1.00  0.00           C  
HETATM   39  O15 UNL     1      -1.146   2.048   1.371  1.00  0.00           O  
HETATM   40  N6  UNL     1       0.188   0.707   2.669  1.00  0.00           N  
HETATM   41  C17 UNL     1       1.403   0.876   1.949  1.00  0.00           C  
HETATM   42  C18 UNL     1       1.823   2.315   1.751  1.00  0.00           C  
HETATM   43  C19 UNL     1       3.091   2.461   1.058  1.00  0.00           C  
HETATM   44  O16 UNL     1       3.834   1.437   0.903  1.00  0.00           O  
HETATM   45  N7  UNL     1       3.533   3.692   0.548  1.00  0.00           N  
HETATM   46  C20 UNL     1       4.789   3.876  -0.138  1.00  0.00           C  
HETATM   47  C21 UNL     1       6.000   3.597   0.701  1.00  0.00           C  
HETATM   48  S1  UNL     1       7.497   3.820  -0.277  1.00  0.00           S  
HETATM   49  C22 UNL     1       7.783   2.448  -1.425  1.00  0.00           C  
HETATM   50  O17 UNL     1       8.563   2.606  -2.346  1.00  0.00           O  
HETATM   51  C23 UNL     1       7.044   1.203  -1.164  1.00  0.00           C  
HETATM   52  C24 UNL     1       7.597   0.066  -1.978  1.00  0.00           C  
HETATM   53  C25 UNL     1       9.046  -0.139  -1.628  1.00  0.00           C  
HETATM   54  C26 UNL     1       9.492  -1.345  -2.404  1.00  0.00           C  
HETATM   55  C27 UNL     1       9.982  -2.430  -1.876  1.00  0.00           C  
HETATM   56  C28 UNL     1      10.190  -2.666  -0.427  1.00  0.00           C  
HETATM   57  C29 UNL     1      11.648  -2.934  -0.172  1.00  0.00           C  
HETATM   58  C30 UNL     1      12.525  -2.960  -1.168  1.00  0.00           C  
HETATM   59  C31 UNL     1      13.970  -3.216  -1.005  1.00  0.00           C  
HETATM   60  C32 UNL     1      14.859  -2.155  -1.496  1.00  0.00           C  
HETATM   61  C33 UNL     1      15.741  -1.454  -0.857  1.00  0.00           C  
HETATM   62  C34 UNL     1      16.044  -1.585   0.578  1.00  0.00           C  
HETATM   63  C35 UNL     1      15.831  -0.278   1.294  1.00  0.00           C  
HETATM   64  C36 UNL     1      14.395   0.159   1.146  1.00  0.00           C  
HETATM   65  C37 UNL     1      14.220   1.461   1.829  1.00  0.00           C  
HETATM   66  O18 UNL     1      15.211   1.979   2.410  1.00  0.00           O  
HETATM   67  O19 UNL     1      12.981   2.098   1.825  1.00  0.00           O  
HETATM   68  H1  UNL     1      -1.326  -1.466   2.086  1.00  0.00           H  
HETATM   69  H2  UNL     1      -2.887  -2.281   2.276  1.00  0.00           H  
HETATM   70  H3  UNL     1      -2.019  -1.838   3.756  1.00  0.00           H  
HETATM   71  H4  UNL     1      -3.799  -0.893   4.530  1.00  0.00           H  
HETATM   72  H5  UNL     1      -4.977  -1.055   3.136  1.00  0.00           H  
HETATM   73  H6  UNL     1      -4.582   0.611   3.854  1.00  0.00           H  
HETATM   74  H7  UNL     1      -4.326  -0.772   1.037  1.00  0.00           H  
HETATM   75  H8  UNL     1      -2.848   0.082   0.494  1.00  0.00           H  
HETATM   76  H9  UNL     1      -5.446   0.633  -2.052  1.00  0.00           H  
HETATM   77  H10 UNL     1      -8.647   1.368   2.520  1.00  0.00           H  
HETATM   78  H11 UNL     1      -9.958  -0.030   0.523  1.00  0.00           H  
HETATM   79  H12 UNL     1      -8.684  -1.220   0.055  1.00  0.00           H  
HETATM   80  H13 UNL     1      -9.469  -1.373  -2.207  1.00  0.00           H  
HETATM   81  H14 UNL     1     -11.522  -0.612  -3.864  1.00  0.00           H  
HETATM   82  H15 UNL     1     -13.753  -0.142  -4.917  1.00  0.00           H  
HETATM   83  H16 UNL     1     -17.382   3.111  -2.139  1.00  0.00           H  
HETATM   84  H17 UNL     1     -18.072   1.552  -1.626  1.00  0.00           H  
HETATM   85  H18 UNL     1     -14.158   1.347   1.416  1.00  0.00           H  
HETATM   86  H19 UNL     1     -13.140  -2.234  -2.048  1.00  0.00           H  
HETATM   87  H20 UNL     1     -10.599  -2.612  -3.372  1.00  0.00           H  
HETATM   88  H21 UNL     1     -11.793  -1.528  -0.189  1.00  0.00           H  
HETATM   89  H22 UNL     1     -10.397  -5.681   1.143  1.00  0.00           H  
HETATM   90  H23 UNL     1     -11.799  -2.282   2.604  1.00  0.00           H  
HETATM   91  H24 UNL     1      -2.092   0.929   4.274  1.00  0.00           H  
HETATM   92  H25 UNL     1      -3.452   2.516   3.821  1.00  0.00           H  
HETATM   93  H26 UNL     1       0.203   0.078   3.529  1.00  0.00           H  
HETATM   94  H27 UNL     1       1.440   0.306   0.979  1.00  0.00           H  
HETATM   95  H28 UNL     1       2.241   0.416   2.557  1.00  0.00           H  
HETATM   96  H29 UNL     1       1.870   2.800   2.740  1.00  0.00           H  
HETATM   97  H30 UNL     1       0.988   2.866   1.205  1.00  0.00           H  
HETATM   98  H31 UNL     1       2.912   4.525   0.666  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.829   4.946  -0.508  1.00  0.00           H  
HETATM  100  H33 UNL     1       4.780   3.210  -1.018  1.00  0.00           H  
HETATM  101  H34 UNL     1       5.987   2.551   1.079  1.00  0.00           H  
HETATM  102  H35 UNL     1       6.069   4.306   1.563  1.00  0.00           H  
HETATM  103  H36 UNL     1       5.966   1.309  -1.477  1.00  0.00           H  
HETATM  104  H37 UNL     1       7.087   0.927  -0.075  1.00  0.00           H  
HETATM  105  H38 UNL     1       7.582   0.370  -3.064  1.00  0.00           H  
HETATM  106  H39 UNL     1       7.004  -0.856  -1.864  1.00  0.00           H  
HETATM  107  H40 UNL     1       9.227  -0.200  -0.558  1.00  0.00           H  
HETATM  108  H41 UNL     1       9.693   0.692  -2.032  1.00  0.00           H  
HETATM  109  H42 UNL     1       9.372  -1.243  -3.484  1.00  0.00           H  
HETATM  110  H43 UNL     1      10.252  -3.235  -2.584  1.00  0.00           H  
HETATM  111  H44 UNL     1       9.648  -3.627  -0.173  1.00  0.00           H  
HETATM  112  H45 UNL     1       9.792  -1.882   0.228  1.00  0.00           H  
HETATM  113  H46 UNL     1      12.017  -3.107   0.820  1.00  0.00           H  
HETATM  114  H47 UNL     1      12.148  -2.778  -2.181  1.00  0.00           H  
HETATM  115  H48 UNL     1      14.178  -3.465   0.049  1.00  0.00           H  
HETATM  116  H49 UNL     1      14.264  -4.152  -1.577  1.00  0.00           H  
HETATM  117  H50 UNL     1      14.751  -1.928  -2.584  1.00  0.00           H  
HETATM  118  H51 UNL     1      16.328  -0.689  -1.403  1.00  0.00           H  
HETATM  119  H52 UNL     1      15.460  -2.368   1.095  1.00  0.00           H  
HETATM  120  H53 UNL     1      17.144  -1.819   0.698  1.00  0.00           H  
HETATM  121  H54 UNL     1      15.997  -0.408   2.398  1.00  0.00           H  
HETATM  122  H55 UNL     1      16.528   0.520   0.941  1.00  0.00           H  
HETATM  123  H56 UNL     1      13.748  -0.583   1.687  1.00  0.00           H  
HETATM  124  H57 UNL     1      14.095   0.157   0.093  1.00  0.00           H  
HETATM  125  H58 UNL     1      12.868   3.071   1.544  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   36
CONECT    3   71   72   73
CONECT    4    5   74   75
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   76
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   77
CONECT   13   14
CONECT   14   15   78   79
CONECT   15   16   30   80
CONECT   16   17
CONECT   17   18   28   81
CONECT   18   19   27
CONECT   19   20   20   82
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   83   84
CONECT   24   25   25
CONECT   25   26   85
CONECT   26   27   27
CONECT   28   29   30   86
CONECT   29   87
CONECT   30   31   88
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   89
CONECT   35   90
CONECT   36   37   38   91
CONECT   37   92
CONECT   38   39   39   40
CONECT   40   41   93
CONECT   41   42   94   95
CONECT   42   43   96   97
CONECT   43   44   44   45
CONECT   45   46   98
CONECT   46   47   99  100
CONECT   47   48  101  102
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  103  104
CONECT   52   53  105  106
CONECT   53   54  107  108
CONECT   54   55   55  109
CONECT   55   56  110
CONECT   56   57  111  112
CONECT   57   58   58  113
CONECT   58   59  114
CONECT   59   60  115  116
CONECT   60   61   61  117
CONECT   61   62  118
CONECT   62   63  119  120
CONECT   63   64  121  122
CONECT   64   65  123  124
CONECT   65   66   66   67
CONECT   67  125
END
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SMILES for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC=CCC=CCC=CCCCC(O)=O
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INCHI for HMDB0301285 ((5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA)

InChI=1S/C37H58N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h3-4,7-10,23-25,30-32,36,49-50H,5-6,11-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
16-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-16-oxohexadeca-5,8,11-trienoateHMDB
16-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-16-oxohexadeca-5,8,11-trienoateHMDB
16-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-16-oxohexadeca-5,8,11-trienoic acidHMDB
Chemical FormulaC37H58N7O19P3S
Average Molecular Weight1029.88
Monoisotopic Molecular Weight1029.272104844
IUPAC Name16-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-16-oxohexadeca-5,8,11-trienoic acid
Traditional Name16-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-16-oxohexadeca-5,8,11-trienoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC=CCC=CCC=CCCCC(O)=O
InChI Identifier
InChI=1S/C37H58N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h3-4,7-10,23-25,30-32,36,49-50H,5-6,11-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)
InChI KeyBUIFODHCEPWLOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Long-chain fatty acid
  • N-glycosyl compound
  • Glycosyl compound
  • Beta amino acid or derivatives
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Hydroxy fatty acid
  • Aminopyrimidine
  • Fatty acid
  • Imidolactam
  • Alkyl phosphate
  • Unsaturated fatty acid
  • Pyrimidine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Amino acid
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.65ALOGPS
logP-1.8ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)3.95ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.93 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity241.66 m³·mol⁻¹ChemAxon
Polarizability97.87 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+293.1932859911
AllCCS[M+H-H2O]+293.84632859911
AllCCS[M+Na]+292.34532859911
AllCCS[M+NH4]+292.5432859911
AllCCS[M-H]-304.83432859911
AllCCS[M+Na-2H]-310.85632859911
AllCCS[M+HCOO]-317.432859911
DeepCCS[M+H]+293.78230932474
DeepCCS[M-H]-292.05830932474
DeepCCS[M-2H]-326.09630932474
DeepCCS[M+Na]+300.11230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.8662 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.56 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2588.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid151.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid155.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid164.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid528.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid576.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)948.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1104.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid628.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid965.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate513.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA193.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA 10V, Negative-QTOFsplash10-004i-9000000000-0f1b35a46e7ebb4b097a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA 20V, Negative-QTOFsplash10-03fr-9010000120-713c1636591221ec918b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA 40V, Negative-QTOFsplash10-003r-5112201009-d720a344fa297c3737332021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA 10V, Positive-QTOFsplash10-01q3-9300000006-cb37f74dec62f6fea3e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA 20V, Positive-QTOFsplash10-000i-7900000005-b77466cba61aad66ba5a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5E,8E,11E)-hexadeca-5,8,11-trienedioyl-CoA 40V, Positive-QTOFsplash10-00di-3112190000-fd39f6f575520a3704872021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. [PubMed:1607358 ]
  2. Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]