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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:06:19 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036919

Secondary Accession Numbers

HMDB36919

Metabolite Identification

Common Name

Lycophyll

Description

Lycophyll belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on Lycophyll.

Structure

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

  Mrv0541 05061309242D          

 42 41  0  0  0  0            999 V2000
   11.1375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  2  0  0  0  0
 33 19  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  2  0  0  0  0
 34 20  1  0  0  0  0
 35  3  1  0  0  0  0
 35 21  2  0  0  0  0
 35 23  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  2  0  0  0  0
 36 24  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  2  0  0  0  0
 37 27  1  0  0  0  0
 38  6  1  0  0  0  0
 38 26  2  0  0  0  0
 38 28  1  0  0  0  0
 39  7  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40  8  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
M  END

HMDB0036919
     RDKit          3D
Lycophyll
 98 97  0  0  0  0  0  0  0  0999 V2000
   -2.8949    0.0583   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.0148   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -0.0556    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.1801    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -0.2720   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -0.3914   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4638   -0.4846   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298   -0.2873    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5818   -0.4471    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6226   -0.7582    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8932   -0.8766    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1332   -0.6697    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9524   -1.2381   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0635   -0.2478   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5844    1.0592   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0326    1.5465   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0065    0.7323   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6029    2.8522   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7423    3.6715   -2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.1061   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    0.0767    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.1777    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    0.3140    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.4047    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.3572    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    0.5583   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.6469   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    0.8010   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335    0.8869   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    1.0483   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    0.8209   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    0.9058   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    0.8340    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2493    0.9196    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0497    1.1001   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    0.8210    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313   -0.3675    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119   -1.5590    2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -2.3269    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529   -2.1093    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193   -3.5147    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -3.5532    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.9129   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5184    0.9294   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.0106    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.2310    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -0.2721   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438    0.3100   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8509   -1.4605   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061   -0.2677   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8641   -0.3291    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5291   -0.9478   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8707    1.6227   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5484   -0.2840   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.9939    0.6538   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8648    3.3881   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2391    2.7050   -3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4497    3.1253   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.2018   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -0.0221    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    0.1471    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.3511   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    1.1453    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.6596    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.5512    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.6050   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.5968    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    0.8439   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    0.9153   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    0.2226   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8209    1.0304   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    0.7036    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8628    0.3136   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836    2.1088   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1392    1.1585    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    0.6556    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    1.7618    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362   -0.5109    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7508   -0.2401    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1540   -1.8245    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   -2.9545    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -2.1883   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8248   -1.1343    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9120   -4.4452    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8185   -3.4314   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344   -3.1036    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  2 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
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 31 32  2  0
 32 33  1  0
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  1 43  1  0
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 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
M  END

  Mrv0541 05061309242D          

 42 41  0  0  0  0            999 V2000
   11.1375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
 17  9  1  0  0  0  0
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 35 23  1  0  0  0  0
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 42 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036919

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(/C)CC\C=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9-,19-11-,20-12+,23-13-,24-14+,33-17-,34-18+,35-21-,36-22-,37-25+,38-26+,39-29+,40-30+

> <INCHI_KEY>
JEVVKJMRZMXFBT-BONGSULASA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.86637387061792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,8Z,10Z,12Z,14Z,16Z,18E,20E,22Z,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
9.370289505999999

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.945047333738177

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.34298734241022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079706816326345

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
201.35540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,8Z,10Z,12Z,14Z,16Z,18E,20E,22Z,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036919
     RDKit          3D
Lycophyll
 98 97  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      20.790   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.090   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.100  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.480  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.710   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.170   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.330   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.640   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.020   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.480   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.400   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.790   1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.090   4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.100   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.410   1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.100   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.790  -1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.480   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.020   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.640   2.667   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.330  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.710  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.400   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   10   17                                                       
CONECT   10    9   18                                                       
CONECT   11   19   21                                                       
CONECT   12   20   22                                                       
CONECT   13   23   25                                                       
CONECT   14   24   26                                                       
CONECT   15   27   29                                                       
CONECT   16   28   30                                                       
CONECT   17    9   33                                                       
CONECT   18   10   34                                                       
CONECT   19   11   33                                                       
CONECT   20   12   34                                                       
CONECT   21   11   35                                                       
CONECT   22   12   36                                                       
CONECT   23   13   35                                                       
CONECT   24   14   36                                                       
CONECT   25   13   37                                                       
CONECT   26   14   38                                                       
CONECT   27   15   37                                                       
CONECT   28   16   38                                                       
CONECT   29   15   39                                                       
CONECT   30   16   40                                                       
CONECT   31   39   41                                                       
CONECT   32   40   42                                                       
CONECT   33    1   17   19                                                  
CONECT   34    2   18   20                                                  
CONECT   35    3   21   23                                                  
CONECT   36    4   22   24                                                  
CONECT   37    5   25   27                                                  
CONECT   38    6   26   28                                                  
CONECT   39    7   29   31                                                  
CONECT   40    8   30   32                                                  
CONECT   41   31                                                            
CONECT   42   32                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0036919
HETATM    1  C1  UNL     1      -2.895   0.058  -1.865  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.518   0.015  -0.433  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.345  -0.056   0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.640  -0.180   0.742  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.431  -0.272  -0.433  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.783  -0.391  -0.361  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.464  -0.485  -1.648  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.330  -0.287   0.948  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.582  -0.447   1.232  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.623  -0.758   0.332  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.893  -0.877   0.792  1.00  0.00           C  
HETATM   12  C12 UNL     1     -11.133  -0.670   2.225  1.00  0.00           C  
HETATM   13  C13 UNL     1     -11.952  -1.238  -0.142  1.00  0.00           C  
HETATM   14  C14 UNL     1     -13.064  -0.248  -0.293  1.00  0.00           C  
HETATM   15  C15 UNL     1     -12.584   1.059  -0.776  1.00  0.00           C  
HETATM   16  C16 UNL     1     -13.033   1.546  -1.936  1.00  0.00           C  
HETATM   17  C17 UNL     1     -14.006   0.732  -2.692  1.00  0.00           C  
HETATM   18  C18 UNL     1     -12.603   2.852  -2.497  1.00  0.00           C  
HETATM   19  O1  UNL     1     -13.742   3.671  -2.637  1.00  0.00           O  
HETATM   20  C19 UNL     1      -1.191   0.106  -0.160  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.653   0.077   1.161  1.00  0.00           C  
HETATM   22  C21 UNL     1       0.674   0.178   1.283  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.565   0.314   0.152  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.892   0.405   0.358  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.351   0.357   1.746  1.00  0.00           C  
HETATM   26  C25 UNL     1       3.806   0.558  -0.747  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.123   0.647  -0.641  1.00  0.00           C  
HETATM   28  C27 UNL     1       5.936   0.801  -1.829  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.233   0.887  -1.750  1.00  0.00           C  
HETATM   30  C29 UNL     1       8.081   1.048  -2.976  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.934   0.821  -0.496  1.00  0.00           C  
HETATM   32  C31 UNL     1       9.256   0.906  -0.377  1.00  0.00           C  
HETATM   33  C32 UNL     1       9.935   0.834   0.900  1.00  0.00           C  
HETATM   34  C33 UNL     1      11.249   0.920   1.026  1.00  0.00           C  
HETATM   35  C34 UNL     1      12.050   1.100  -0.207  1.00  0.00           C  
HETATM   36  C35 UNL     1      11.893   0.821   2.388  1.00  0.00           C  
HETATM   37  C36 UNL     1      12.831  -0.367   2.389  1.00  0.00           C  
HETATM   38  C37 UNL     1      12.012  -1.559   2.075  1.00  0.00           C  
HETATM   39  C38 UNL     1      12.250  -2.327   1.039  1.00  0.00           C  
HETATM   40  C39 UNL     1      13.353  -2.109   0.063  1.00  0.00           C  
HETATM   41  C40 UNL     1      11.319  -3.515   0.843  1.00  0.00           C  
HETATM   42  O2  UNL     1      10.365  -3.553   1.837  1.00  0.00           O  
HETATM   43  H1  UNL     1      -3.269  -0.913  -2.220  1.00  0.00           H  
HETATM   44  H2  UNL     1      -1.909   0.184  -2.471  1.00  0.00           H  
HETATM   45  H3  UNL     1      -3.518   0.929  -2.125  1.00  0.00           H  
HETATM   46  H4  UNL     1      -2.868   0.011   1.734  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.085  -0.231   1.769  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.059  -0.272  -1.415  1.00  0.00           H  
HETATM   49  H7  UNL     1      -8.244   0.310  -1.755  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.851  -1.460  -1.905  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.706  -0.268  -2.495  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.683  -0.024   1.817  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.864  -0.329   2.304  1.00  0.00           H  
HETATM   54  H12 UNL     1      -9.529  -0.948  -0.711  1.00  0.00           H  
HETATM   55  H13 UNL     1     -10.790   0.337   2.593  1.00  0.00           H  
HETATM   56  H14 UNL     1     -12.227  -0.687   2.473  1.00  0.00           H  
HETATM   57  H15 UNL     1     -10.658  -1.467   2.853  1.00  0.00           H  
HETATM   58  H16 UNL     1     -11.560  -1.471  -1.174  1.00  0.00           H  
HETATM   59  H17 UNL     1     -12.398  -2.206   0.200  1.00  0.00           H  
HETATM   60  H18 UNL     1     -13.853  -0.704  -0.903  1.00  0.00           H  
HETATM   61  H19 UNL     1     -13.559  -0.056   0.708  1.00  0.00           H  
HETATM   62  H20 UNL     1     -11.871   1.623  -0.190  1.00  0.00           H  
HETATM   63  H21 UNL     1     -13.548  -0.284  -2.854  1.00  0.00           H  
HETATM   64  H22 UNL     1     -14.153   1.139  -3.736  1.00  0.00           H  
HETATM   65  H23 UNL     1     -14.994   0.654  -2.239  1.00  0.00           H  
HETATM   66  H24 UNL     1     -11.865   3.388  -1.900  1.00  0.00           H  
HETATM   67  H25 UNL     1     -12.239   2.705  -3.556  1.00  0.00           H  
HETATM   68  H26 UNL     1     -14.450   3.125  -3.109  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.575   0.202  -1.035  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.182  -0.022   2.088  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.077   0.147   2.296  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.267   0.351  -0.876  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.791   1.145   2.307  1.00  0.00           H  
HETATM   74  H32 UNL     1       3.124  -0.660   2.138  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.403   0.551   1.909  1.00  0.00           H  
HETATM   76  H34 UNL     1       3.380   0.605  -1.763  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.529   0.597   0.359  1.00  0.00           H  
HETATM   78  H36 UNL     1       5.427   0.844  -2.808  1.00  0.00           H  
HETATM   79  H37 UNL     1       7.419   0.915  -3.854  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.849   0.223  -3.042  1.00  0.00           H  
HETATM   81  H39 UNL     1       8.532   2.046  -2.912  1.00  0.00           H  
HETATM   82  H40 UNL     1       7.413   0.697   0.435  1.00  0.00           H  
HETATM   83  H41 UNL     1       9.821   1.030  -1.285  1.00  0.00           H  
HETATM   84  H42 UNL     1       9.349   0.704   1.815  1.00  0.00           H  
HETATM   85  H43 UNL     1      11.863   0.314  -0.955  1.00  0.00           H  
HETATM   86  H44 UNL     1      11.784   2.109  -0.641  1.00  0.00           H  
HETATM   87  H45 UNL     1      13.139   1.158   0.009  1.00  0.00           H  
HETATM   88  H46 UNL     1      11.143   0.656   3.180  1.00  0.00           H  
HETATM   89  H47 UNL     1      12.427   1.762   2.625  1.00  0.00           H  
HETATM   90  H48 UNL     1      13.136  -0.511   3.474  1.00  0.00           H  
HETATM   91  H49 UNL     1      13.751  -0.240   1.850  1.00  0.00           H  
HETATM   92  H50 UNL     1      11.154  -1.824   2.741  1.00  0.00           H  
HETATM   93  H51 UNL     1      14.098  -2.955   0.107  1.00  0.00           H  
HETATM   94  H52 UNL     1      12.898  -2.188  -0.950  1.00  0.00           H  
HETATM   95  H53 UNL     1      13.825  -1.134   0.145  1.00  0.00           H  
HETATM   96  H54 UNL     1      11.912  -4.445   0.831  1.00  0.00           H  
HETATM   97  H55 UNL     1      10.819  -3.431  -0.143  1.00  0.00           H  
HETATM   98  H56 UNL     1       9.534  -3.104   1.531  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   20   20
CONECT    3    4    4   46
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7    8
CONECT    7   49   50   51
CONECT    8    9    9   52
CONECT    9   10   53
CONECT   10   11   11   54
CONECT   11   12   13
CONECT   12   55   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   16   62
CONECT   16   17   18
CONECT   17   63   64   65
CONECT   18   19   66   67
CONECT   19   68
CONECT   20   21   69
CONECT   21   22   22   70
CONECT   22   23   71
CONECT   23   24   24   72
CONECT   24   25   26
CONECT   25   73   74   75
CONECT   26   27   27   76
CONECT   27   28   77
CONECT   28   29   29   78
CONECT   29   30   31
CONECT   30   79   80   81
CONECT   31   32   32   82
CONECT   32   33   83
CONECT   33   34   34   84
CONECT   34   35   36
CONECT   35   85   86   87
CONECT   36   37   88   89
CONECT   37   38   90   91
CONECT   38   39   39   92
CONECT   39   40   41
CONECT   40   93   94   95
CONECT   41   42   96   97
CONECT   42   98
END

HMDB0036919
     RDKit          3D
Lycophyll
 98 97  0  0  0  0  0  0  0  0999 V2000
   -2.8949    0.0583   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.0148   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -0.0556    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.1801    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -0.2720   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -0.3914   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4638   -0.4846   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298   -0.2873    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5818   -0.4471    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6226   -0.7582    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8932   -0.8766    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1332   -0.6697    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9524   -1.2381   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0635   -0.2478   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5844    1.0592   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0326    1.5465   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0065    0.7323   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6029    2.8522   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7423    3.6715   -2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.1061   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    0.0767    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.1777    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    0.3140    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.4047    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.3572    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    0.5583   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.6469   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    0.8010   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335    0.8869   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    1.0483   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    0.8209   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    0.9058   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    0.8340    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2493    0.9196    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0497    1.1001   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    0.8210    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8313   -0.3675    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119   -1.5590    2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -2.3269    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529   -2.1093    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193   -3.5147    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -3.5532    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.9129   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.1838   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    0.9294   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.0106    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.2310    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -0.2721   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438    0.3100   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8509   -1.4605   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061   -0.2677   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826   -0.0238    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8641   -0.3291    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5291   -0.9478   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7902    0.3374    2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2270   -0.6866    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6579   -1.4666    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5601   -1.4713   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3977   -2.2064    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8531   -0.7045   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5593   -0.0561    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8707    1.6227   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5484   -0.2840   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1533    1.1390   -3.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9939    0.6538   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8648    3.3881   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2391    2.7050   -3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4497    3.1253   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.2018   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -0.0221    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    0.1471    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.3511   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    1.1453    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.6596    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.5512    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.6050   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.5968    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    0.8439   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    0.9153   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    0.2226   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    2.0459   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126    0.6968    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209    1.0304   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    0.7036    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8628    0.3136   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836    2.1088   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1392    1.1585    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    0.6556    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    1.7618    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362   -0.5109    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7508   -0.2401    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1540   -1.8245    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   -2.9545    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -2.1883   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8248   -1.1343    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9120   -4.4452    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8185   -3.4314   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344   -3.1036    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  2 20  2  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
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 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
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 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
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 12 55  1  0
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 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
.psi.,.psi.-carotene-16,16'-diol	HMDB
16,16'-Dihydroxylycopene	HMDB
Psi,psi-carotene-1,1'-diol	HMDB
Psi,psi-carotene-16,16'-diol	HMDB
Y,y-carotene-16,16'-diol	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.8714

Monoisotopic Molecular Weight

568.428031036

IUPAC Name

(2E,6E,8Z,10Z,12Z,14Z,16Z,18E,20E,22Z,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol

Traditional Name

(2E,6E,8Z,10Z,12Z,14Z,16Z,18E,20E,22Z,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol

CAS Registry Number

19891-75-9

SMILES

C\C(CO)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(/C)CC\C=C(/C)CO

InChI Identifier

InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9-,19-11-,20-12+,23-13-,24-14+,33-17-,34-18+,35-21-,36-22-,37-25+,38-26+,39-29+,40-30+

InChI Key

JEVVKJMRZMXFBT-BONGSULASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036919)

Source

Endogenous

Endogenous (HMDB: HMDB0036919)

Plant

Plant (HMDB: HMDB0036919)

Animal

Animal (HMDB: HMDB0036919)

Exogenous

Food

Food (HMDB: HMDB0036919)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)

Exogenous (HMDB: HMDB0036919)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036919)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036919)

Lipid metabolism pathway (HMDB: HMDB0036919)

Cellular process

Cell signaling (HMDB: HMDB0036919)

Biochemical process

Lipid transport (HMDB: HMDB0036919)

Role

Biological role

Energy source (HMDB: HMDB0036919)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0036919)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036919)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 °C	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
Water Solubility	0.00059 g/L	ALOGPS
logP	8.27	ALOGPS
logP	9.37	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.34	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	201.36 m³·mol⁻¹	ChemAxon
Polarizability	73.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.527	31661259
DarkChem	[M-H]-	243.47	31661259
DeepCCS	[M+H]+	259.335	30932474
DeepCCS	[M-H]-	257.51	30932474
DeepCCS	[M-2H]-	290.752	30932474
DeepCCS	[M+Na]+	264.941	30932474
AllCCS	[M+H]+	246.8	32859911
AllCCS	[M+H-H2O]+	245.1	32859911
AllCCS	[M+NH4]+	248.3	32859911
AllCCS	[M+Na]+	248.7	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	232.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lycophyll	C\C(CO)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(/C)CC\C=C(/C)CO	6378.6	Standard polar	33892256
Lycophyll	C\C(CO)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(/C)CC\C=C(/C)CO	4667.2	Standard non polar	33892256
Lycophyll	C\C(CO)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(/C)CC\C=C(/C)CO	4514.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lycophyll,1TMS,isomer #1	CC(/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CO)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C	4774.8	Semi standard non polar	33892256
Lycophyll,1TMS,isomer #2	CC(/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CO[Si](C)(C)C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO	4774.8	Semi standard non polar	33892256
Lycophyll,2TMS,isomer #1	CC(/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CO[Si](C)(C)C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C	4786.8	Semi standard non polar	33892256
Lycophyll,1TBDMS,isomer #1	CC(/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CO)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C	4983.8	Semi standard non polar	33892256
Lycophyll,1TBDMS,isomer #2	CC(/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO	4983.8	Semi standard non polar	33892256
Lycophyll,2TBDMS,isomer #1	CC(/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C	5209.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uei-4100690000-6605081fd082d6136970	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS (1 TMS) - 70eV, Positive	splash10-056r-4300249000-d42c2c2714cbfea98638	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS ("Lycophyll,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycophyll GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 10V, Positive-QTOF	splash10-0gb9-0101090000-8406ab3d3187a88db7f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 20V, Positive-QTOF	splash10-0uyi-1214390000-f6909977487f22008c5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 40V, Positive-QTOF	splash10-0lfr-4545930000-b5c2a00a025e673a499d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 10V, Negative-QTOF	splash10-014i-0000090000-071609afba84d7379765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 20V, Negative-QTOF	splash10-014i-0000090000-44bb9fed79cd2c67e79c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 40V, Negative-QTOF	splash10-0pi0-3001090000-8a829bfee4756bba123f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 10V, Positive-QTOF	splash10-0gb9-0121890000-cd7c1020a675416c1a30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 20V, Positive-QTOF	splash10-03fs-1110940000-c2c7731770654f6b8e07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 40V, Positive-QTOF	splash10-0bvi-1334950000-761e6f6ecaf204c42173	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 10V, Negative-QTOF	splash10-0002-0000090000-73cb5b16169bab520848	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 20V, Negative-QTOF	splash10-00kr-0000190000-3b868398c8f7fa84bd44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycophyll 40V, Negative-QTOF	splash10-008a-1200950000-08327cff5e7d8fbc9ab5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB015884

KNApSAcK ID

C00022905

Chemspider ID

30777176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752092

PDB ID

Not Available

ChEBI ID

35336

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Lycophyll (HMDB0036919)

MOL for HMDB0036919 (Lycophyll)

3D MOL for HMDB0036919 (Lycophyll)

3D SDF for HMDB0036919 (Lycophyll)

3D-SDF for HMDB0036919 (Lycophyll)

PDB for HMDB0036919 (Lycophyll)

3D PDB for HMDB0036919 (Lycophyll)

SMILES for HMDB0036919 (Lycophyll)

INCHI for HMDB0036919 (Lycophyll)

Structure for HMDB0036919 (Lycophyll)

3D Structure for HMDB0036919 (Lycophyll)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra