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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:46:51 UTC

Update Date

2021-09-26 23:17:39 UTC

HMDB ID

HMDB0259842

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Visudyne

Description

Based on a literature review a significant number of articles have been published on Visudyne. This compound has been identified in human blood as reported by (PMID: 31557052 ). Visudyne is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Visudyne is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122100472D          

 53 58  0  0  0  0            999 V2000
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M  END

HMDB0259842
     RDKit          3D
Visudyne
 95100  0  0  0  0  0  0  0  0999 V2000
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 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 43 88  1  0
 48 89  1  0
 48 90  1  0
 48 91  1  0
 49 92  1  0
 53 93  1  0
 53 94  1  0
 53 95  1  0
M  END


  Mrv1652309122100472D          

 53 58  0  0  0  0            999 V2000
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    3.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    4.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    4.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 36  1  0  0  0  0
 12 37  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259842

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C(C(C(=O)OC)C32C)C(=O)OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-

> <INCHI_KEY>
YTZALCGQUPRCGW-AHJURXMPSA-N

> <FORMULA>
C41H42N4O8

> <MOLECULAR_WEIGHT>
718.807

> <EXACT_MASS>
718.300264328

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
81.38317479935259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.339655556389154

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.627561772183292

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.121442429354318

> <JCHEM_PKA_STRONGEST_BASIC>
4.7602796740764415

> <JCHEM_POLAR_SURFACE_AREA>
173.56

> <JCHEM_REFRACTIVITY>
199.0848000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259842
     RDKit          3D
Visudyne
 95100  0  0  0  0  0  0  0  0999 V2000
   -1.4903   -7.2871    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -6.2076    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -4.9516    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -4.8617    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -6.0158    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -3.4898    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -3.0764    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.9449    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.9357    0.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    0.0937    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.9617   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.1387   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    0.2314   -1.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    0.9102   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.4835   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -0.5594   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -1.4870   -0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -2.4117    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -3.4344    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -3.6329    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -2.7698    1.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -2.0707   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095   -2.8345    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -0.9603   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -0.2739   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220    1.1244   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    1.2340    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099    1.0194    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    1.5723    1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    2.2967   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    3.4394   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    3.7285   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    4.8355   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    5.4229   -1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    5.2284    0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    6.2638    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    2.4441   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    3.7602   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -0.0368    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.5907    2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -1.5372    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -2.0903    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -1.4303    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427   -0.1496    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    0.5556    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    1.7280   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6925   -0.1206    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384    0.5402    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.4257    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    1.8825   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.6578    0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    2.4513   -1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    3.8468   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -7.2962    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -8.2446    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -6.2151    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -5.5448    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -6.7911    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -6.3301    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -3.6987    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.5896   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.8792   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.9700   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -4.1398    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -1.6682    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158   -2.1459    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938   -3.5280    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -3.4626   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -0.1847   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -0.9079   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408    1.5011   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017    1.7483   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    0.9518    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    3.1288   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.3019   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    2.8302   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    4.0420    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485    6.6938    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7839    5.9487   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    7.0782   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    4.2751   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    3.5494   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    4.3758   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244   -0.2354    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.9873    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.3762    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -3.1577    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -1.9452    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3318    0.9030    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    1.3729   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459   -0.1453   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0078   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    4.0143   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    4.4340   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    4.1430   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 20  3  1  0
 49 39  1  0
 21  6  1  0
 41  8  1  0
 37 12  2  0
 24 16  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  5 57  1  0
  5 58  1  0
  5 59  1  0
  7 60  1  0
 11 61  1  0
 13 62  1  0
 15 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 43 88  1  0
 48 89  1  0
 48 90  1  0
 48 91  1  0
 49 92  1  0
 53 93  1  0
 53 94  1  0
 53 95  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.135   5.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.626   5.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.705   4.519   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.293   3.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.803   2.649   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.037   7.101   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.958   8.200   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.528   7.487   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.940   8.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.055   6.330   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.564   5.944   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.467   7.814   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.387   8.912   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.546   4.741   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.866   4.494   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.388   4.731   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.943   6.167   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.465   6.404   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.330  -1.804   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.850  -2.049   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.823  -0.854   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.399  -3.488   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.761  -6.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   22   36                                             
CONECT   18   17   19   32                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   16                                                       
CONECT   25   23   26                                                       
CONECT   26   25    2   27                                                  
CONECT   27   26    4                                                       
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   17                                                            
CONECT   37   12                                                            
CONECT   38   11   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44    8   45   47                                                  
CONECT   45   44    6   46                                                  
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    3   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0259842
HETATM    1  C1  UNL     1      -1.490  -7.287   1.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.866  -6.208   0.776  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.110  -4.952   0.979  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.239  -4.862   1.181  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.217  -6.016   1.156  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.500  -3.490   1.381  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.835  -3.076   1.592  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.445  -1.945   1.087  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.688  -0.936   0.588  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.468   0.094   0.119  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.918   0.962  -0.804  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.548   1.139  -1.110  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.435   0.231  -1.239  1.00  0.00           N  
HETATM   14  C12 UNL     1      -1.560   0.910  -1.502  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.875   0.484  -1.715  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.550  -0.559  -1.069  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.814  -1.487  -0.419  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.608  -2.412   0.138  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.994  -3.434   0.852  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.622  -3.633   1.060  1.00  0.00           C  
HETATM   21  N4  UNL     1      -0.630  -2.770   1.308  1.00  0.00           N  
HETATM   22  C18 UNL     1      -4.985  -2.071  -0.166  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.210  -2.834   0.261  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.935  -0.960  -0.889  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.116  -0.274  -1.416  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.322   1.124  -0.914  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.491   1.234   0.532  1.00  0.00           C  
HETATM   28  O1  UNL     1      -7.610   1.019   1.050  1.00  0.00           O  
HETATM   29  O2  UNL     1      -5.436   1.572   1.350  1.00  0.00           O  
HETATM   30  C24 UNL     1      -1.282   2.297  -1.545  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.237   3.439  -1.808  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.059   3.728  -0.573  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.005   4.836  -0.769  1.00  0.00           C  
HETATM   34  O3  UNL     1      -4.060   5.423  -1.866  1.00  0.00           O  
HETATM   35  O4  UNL     1      -4.832   5.228   0.256  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.766   6.264   0.183  1.00  0.00           C  
HETATM   37  C29 UNL     1       0.052   2.444  -1.297  1.00  0.00           C  
HETATM   38  C30 UNL     1       0.796   3.760  -1.256  1.00  0.00           C  
HETATM   39  C31 UNL     1       3.781  -0.037   0.799  1.00  0.00           C  
HETATM   40  C32 UNL     1       3.724   0.591   2.191  1.00  0.00           C  
HETATM   41  C33 UNL     1       3.825  -1.537   0.930  1.00  0.00           C  
HETATM   42  C34 UNL     1       5.012  -2.090   1.042  1.00  0.00           C  
HETATM   43  C35 UNL     1       6.260  -1.430   0.795  1.00  0.00           C  
HETATM   44  C36 UNL     1       6.243  -0.150   0.389  1.00  0.00           C  
HETATM   45  C37 UNL     1       7.480   0.556   0.153  1.00  0.00           C  
HETATM   46  O5  UNL     1       7.540   1.728  -0.207  1.00  0.00           O  
HETATM   47  O6  UNL     1       8.693  -0.121   0.339  1.00  0.00           O  
HETATM   48  C38 UNL     1       9.938   0.540   0.116  1.00  0.00           C  
HETATM   49  C39 UNL     1       4.938   0.426   0.018  1.00  0.00           C  
HETATM   50  C40 UNL     1       5.049   1.882  -0.104  1.00  0.00           C  
HETATM   51  O7  UNL     1       4.842   2.658   0.852  1.00  0.00           O  
HETATM   52  O8  UNL     1       5.396   2.451  -1.318  1.00  0.00           O  
HETATM   53  C41 UNL     1       5.520   3.847  -1.518  1.00  0.00           C  
HETATM   54  H1  UNL     1      -0.660  -7.296   2.066  1.00  0.00           H  
HETATM   55  H2  UNL     1      -2.010  -8.245   1.294  1.00  0.00           H  
HETATM   56  H3  UNL     1      -2.718  -6.215   0.109  1.00  0.00           H  
HETATM   57  H4  UNL     1       2.180  -5.545   0.775  1.00  0.00           H  
HETATM   58  H5  UNL     1       0.913  -6.791   0.458  1.00  0.00           H  
HETATM   59  H6  UNL     1       1.473  -6.330   2.180  1.00  0.00           H  
HETATM   60  H7  UNL     1       2.502  -3.699   2.208  1.00  0.00           H  
HETATM   61  H8  UNL     1       2.665   1.590  -1.340  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.333  -0.879  -1.169  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.544   0.970  -2.451  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.739  -4.140   1.261  1.00  0.00           H  
HETATM   65  H12 UNL     1      -0.735  -1.668   1.452  1.00  0.00           H  
HETATM   66  H13 UNL     1      -7.016  -2.146   0.567  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.894  -3.528   1.041  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.509  -3.463  -0.631  1.00  0.00           H  
HETATM   69  H16 UNL     1      -6.014  -0.185  -2.538  1.00  0.00           H  
HETATM   70  H17 UNL     1      -7.030  -0.908  -1.288  1.00  0.00           H  
HETATM   71  H18 UNL     1      -7.241   1.501  -1.460  1.00  0.00           H  
HETATM   72  H19 UNL     1      -5.502   1.748  -1.329  1.00  0.00           H  
HETATM   73  H20 UNL     1      -4.615   0.952   1.330  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.909   3.129  -2.619  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.652   4.302  -2.110  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.643   2.830  -0.283  1.00  0.00           H  
HETATM   77  H24 UNL     1      -2.351   4.042   0.224  1.00  0.00           H  
HETATM   78  H25 UNL     1      -5.849   6.694   1.224  1.00  0.00           H  
HETATM   79  H26 UNL     1      -6.784   5.949  -0.081  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.370   7.078  -0.467  1.00  0.00           H  
HETATM   81  H28 UNL     1       0.657   4.275  -0.302  1.00  0.00           H  
HETATM   82  H29 UNL     1       1.841   3.549  -1.528  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.382   4.376  -2.092  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.524  -0.235   2.907  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.733   0.987   2.472  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.948   1.376   2.252  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.963  -3.158   1.359  1.00  0.00           H  
HETATM   88  H35 UNL     1       7.187  -1.945   0.931  1.00  0.00           H  
HETATM   89  H36 UNL     1      10.332   0.903   1.089  1.00  0.00           H  
HETATM   90  H37 UNL     1       9.726   1.373  -0.586  1.00  0.00           H  
HETATM   91  H38 UNL     1      10.646  -0.145  -0.393  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.759   0.008  -1.045  1.00  0.00           H  
HETATM   93  H40 UNL     1       6.486   4.014  -2.038  1.00  0.00           H  
HETATM   94  H41 UNL     1       5.435   4.434  -0.585  1.00  0.00           H  
HETATM   95  H42 UNL     1       4.719   4.143  -2.242  1.00  0.00           H  
CONECT    1    2    2   54   55
CONECT    2    3   56
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   57   58   59
CONECT    6    7    7   21
CONECT    7    8   60
CONECT    8    9    9   41
CONECT    9   10
CONECT   10   11   11   39
CONECT   11   12   61
CONECT   12   13   37   37
CONECT   13   14   62
CONECT   14   15   30   30
CONECT   15   16   16   63
CONECT   16   17   24
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   64
CONECT   20   21
CONECT   21   65
CONECT   22   23   24   24
CONECT   23   66   67   68
CONECT   24   25
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   28   29
CONECT   29   73
CONECT   30   31   37
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   78   79   80
CONECT   37   38
CONECT   38   81   82   83
CONECT   39   40   41   49
CONECT   40   84   85   86
CONECT   41   42   42
CONECT   42   43   87
CONECT   43   44   44   88
CONECT   44   45   49
CONECT   45   46   46   47
CONECT   47   48
CONECT   48   89   90   91
CONECT   49   50   92
CONECT   50   51   51   52
CONECT   52   53
CONECT   53   93   94   95
END

HMDB0259842
     RDKit          3D
Visudyne
 95100  0  0  0  0  0  0  0  0999 V2000
   -1.4903   -7.2871    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -6.2076    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -4.9516    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -4.8617    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -6.0158    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -3.4898    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -3.0764    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.9449    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.9357    0.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    0.0937    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.9617   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.1387   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    0.2314   -1.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    0.9102   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.4835   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -0.5594   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -1.4870   -0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -2.4117    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -3.4344    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -3.6329    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -2.7698    1.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -2.0707   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095   -2.8345    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -0.9603   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -0.2739   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220    1.1244   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    1.2340    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099    1.0194    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    1.5723    1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    2.2967   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    3.4394   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    3.7285   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    4.8355   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    5.4229   -1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    5.2284    0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    6.2638    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    2.4441   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    3.7602   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -0.0368    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.5907    2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -1.5372    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -2.0903    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -1.4303    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427   -0.1496    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    0.5556    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    1.7280   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6925   -0.1206    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384    0.5402    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.4257    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    1.8825   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.6578    0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    2.4513   -1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    3.8468   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -7.2962    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -8.2446    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -6.2151    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -5.5448    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -6.7911    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -6.3301    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -3.6987    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.5896   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.8792   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.9700   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -4.1398    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -1.6682    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158   -2.1459    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938   -3.5280    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -3.4626   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -0.1847   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -0.9079   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408    1.5011   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017    1.7483   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    0.9518    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    3.1288   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    4.3019   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    2.8302   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    4.0420    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485    6.6938    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7839    5.9487   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    7.0782   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    4.2751   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    3.5494   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    4.3758   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244   -0.2354    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.9873    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.3762    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -3.1577    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -1.9452    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3318    0.9030    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    1.3729   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459   -0.1453   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0078   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    4.0143   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    4.4340   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    4.1430   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 20  3  1  0
 49 39  1  0
 21  6  1  0
 41  8  1  0
 37 12  2  0
 24 16  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  5 57  1  0
  5 58  1  0
  5 59  1  0
  7 60  1  0
 11 61  1  0
 13 62  1  0
 15 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 43 88  1  0
 48 89  1  0
 48 90  1  0
 48 91  1  0
 49 92  1  0
 53 93  1  0
 53 94  1  0
 53 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[14-Ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1,.1,.1,.0,]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoate	HMDB

Chemical Formula

C₄₁H₄₂N₄O₈

Average Molecular Weight

718.807

Monoisotopic Molecular Weight

718.300264328

IUPAC Name

3-[14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C(C(C(=O)OC)C32C)C(=O)OC)=C1C

InChI Identifier

InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-

InChI Key

YTZALCGQUPRCGW-AHJURXMPSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.02	ALOGPS
logP	6.34	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.08 m³·mol⁻¹	ChemAxon
Polarizability	81.38 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	262.459	32859911
AllCCS	[M+H-H2O]+	261.544	32859911
AllCCS	[M+Na]+	263.509	32859911
AllCCS	[M+NH4]+	263.279	32859911
AllCCS	[M-H]-	260.86	32859911
AllCCS	[M+Na-2H]-	264.277	32859911
AllCCS	[M+HCOO]-	268.154	32859911
DeepCCS	[M-2H]-	296.964	30932474
DeepCCS	[M+Na]+	270.739	30932474

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.	6.58 minutes	32390414
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.	7.52 minutes	32390414
Predicted by Siyang on May 30, 2022	24.068 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4006.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	346.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	303.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	217.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1027.7 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	911.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2219.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	869.9 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	2542.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	636.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	558.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	231.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	443.6 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	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Visudyne	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C(C(C(=O)OC)C32C)C(=O)OC)=C1C	6857.5	Standard polar	33892256
Visudyne	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C(C(C(=O)OC)C32C)C(=O)OC)=C1C	4827.4	Standard non polar	33892256
Visudyne	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C(C(C(=O)OC)C32C)C(=O)OC)=C1C	6333.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Visudyne,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	5861.6	Semi standard non polar	33892256
Visudyne,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	4939.9	Standard non polar	33892256
Visudyne,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	7402.6	Standard polar	33892256
Visudyne,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	5884.1	Semi standard non polar	33892256
Visudyne,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	4922.8	Standard non polar	33892256
Visudyne,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	7319.2	Standard polar	33892256
Visudyne,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	5973.0	Semi standard non polar	33892256
Visudyne,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	4947.2	Standard non polar	33892256
Visudyne,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC	7284.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Visudyne GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Visudyne GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Visudyne GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Visudyne GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Visudyne GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Visudyne GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8072289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Verteporfin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Visudyne (HMDB0259842)

MOL for HMDB0259842 (Visudyne)

3D MOL for HMDB0259842 (Visudyne)

3D SDF for HMDB0259842 (Visudyne)

3D-SDF for HMDB0259842 (Visudyne)

PDB for HMDB0259842 (Visudyne)

3D PDB for HMDB0259842 (Visudyne)

SMILES for HMDB0259842 (Visudyne)

INCHI for HMDB0259842 (Visudyne)

Structure for HMDB0259842 (Visudyne)

3D Structure for HMDB0259842 (Visudyne)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra