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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:30 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039022

Secondary Accession Numbers

HMDB39022

Metabolite Identification

Common Name

Unknown 370

Description

Unknown 370 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on Unknown 370.

Structure

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

  Mrv0541 02011303482D          

 30 30  0  0  0  0            999 V2000
   -3.3963    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END

HMDB0039022
     RDKit          3D
Unknown 370
 70 70  0  0  0  0  0  0  0  0999 V2000
   11.2854    0.1276   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -1.0911   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   -1.3542    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.6715    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -2.7904   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -0.9029    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.0533    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.2080    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.3008    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.2335    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.3589    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.8071    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    0.5665   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    1.1769   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.9692   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1263   -2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.6448   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    2.5088    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8355   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.2816   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.5640   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -0.4356   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -2.0127   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    0.0053    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290    1.3812    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247    1.9021    1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931    1.3521    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.3851    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    0.3985    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -0.8696    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609    0.4639   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    0.9011    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0176   -1.9210   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -0.5083    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883   -2.2550    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143   -3.7815   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518   -2.6650   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -2.8026   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587   -0.0733    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -1.7987   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.5339    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -1.1571   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.8309    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    0.6028    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.8565    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.4633    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.0868   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    1.8265    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.3837   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.3338   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.9331   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.3758   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    3.3861   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    0.6237   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    0.6027   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744   -0.9260   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654   -1.0189   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4068   -2.6567   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792   -2.3407    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -2.3175   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2576    0.1231   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -0.6618    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    2.0483   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    2.6917    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809    0.9869    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    2.3277    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.3076    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    1.3408    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -0.0646    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.2339    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
M  END

  Mrv0541 02011303482D          

 30 30  0  0  0  0            999 V2000
   -3.3963    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039022

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-

> <INCHI_KEY>
JPXAXNVNJAVGLE-RNEGWMEASA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.6047

> <EXACT_MASS>
412.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.99496393027704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.491716138000001

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.52566534226601

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.944160490052798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742145566541889

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.0565

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039022
     RDKit          3D
Unknown 370
 70 70  0  0  0  0  0  0  0  0999 V2000
   11.2854    0.1276   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -1.0911   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   -1.3542    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.6715    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -2.7904   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -0.9029    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.0533    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.2080    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.3008    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.2335    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.3589    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.8071    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    0.5665   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    1.1769   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.9692   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1263   -2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.6448   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    2.5088    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8355   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.2816   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.5640   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -0.4356   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -2.0127   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    0.0053    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290    1.3812    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247    1.9021    1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931    1.3521    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.3851    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    0.3985    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -0.8696    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609    0.4639   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    0.9011    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0176   -1.9210   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -0.5083    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883   -2.2550    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143   -3.7815   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518   -2.6650   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -2.8026   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587   -0.0733    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -1.7987   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.5339    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -1.1571   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.8309    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    0.6028    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.8565    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.4633    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.0868   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    1.8265    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.3837   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.3338   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.9331   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.3758   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    3.3861   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    0.6237   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    0.6027   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744   -0.9260   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654   -1.0189   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4068   -2.6567   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792   -2.3407    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -2.3175   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2576    0.1231   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -0.6618    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    2.0483   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    2.6917    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809    0.9869    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    2.3277    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.3076    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    1.3408    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -0.0646    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.2339    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -6.340   2.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.673   2.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.673   0.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.340  -0.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.006   0.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.006   2.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.672   2.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.339   2.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.005   2.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.329   2.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.662   2.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.996   2.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.330   2.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.663   2.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.997   2.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.738   4.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.570   4.248   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.007  -0.166   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.466   0.604   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.607  -0.883   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.339   0.604   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.005   4.454   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.330   4.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.331   2.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.664   2.914   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.998   2.144   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.332   2.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.665   2.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.999   2.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.998   0.604   0.000  0.00  0.00           C+0
CONECT    1    2    6   16   17                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19   20                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   24                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    3                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   13                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0039022
HETATM    1  C1  UNL     1      11.285   0.128  -0.450  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.779  -1.091  -0.289  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.831  -1.354   0.837  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.488  -1.672   0.208  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.316  -2.790  -0.722  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.475  -0.903   0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.136  -1.053   0.040  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.164  -0.208   0.466  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.832  -0.301   0.004  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.704   0.234   0.164  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.466   1.359   1.415  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.493   0.807   0.337  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.460   0.567  -0.543  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.838   1.177  -0.355  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.805   0.969  -1.204  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.665   0.126  -2.394  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.145   1.645  -0.982  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.011   2.509   0.061  1.00  0.00           O  
HETATM   19  C18 UNL     1      -4.292   0.836  -1.121  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.042   0.282  -0.245  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.263  -0.564  -0.653  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.589  -0.436  -2.089  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.089  -2.013  -0.324  1.00  0.00           C  
HETATM   24  C23 UNL     1      -7.356   0.005   0.247  1.00  0.00           C  
HETATM   25  C24 UNL     1      -7.029   1.381   0.724  1.00  0.00           C  
HETATM   26  O2  UNL     1      -8.125   1.902   1.400  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.893   1.352   1.764  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.863   0.385   1.187  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.556   0.398   1.841  1.00  0.00           C  
HETATM   30  O3  UNL     1      -5.430  -0.870   1.652  1.00  0.00           O  
HETATM   31  H1  UNL     1      11.961   0.464  -1.187  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.950   0.901   0.277  1.00  0.00           H  
HETATM   33  H3  UNL     1      11.018  -1.921  -0.938  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.744  -0.508   1.519  1.00  0.00           H  
HETATM   35  H5  UNL     1      10.188  -2.255   1.362  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.514  -3.782  -0.251  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.152  -2.665  -1.489  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.402  -2.803  -1.320  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.659  -0.073   1.257  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.853  -1.799  -0.656  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.496   0.534   1.154  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.631  -1.157  -0.808  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.066   1.831   0.688  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.783   0.603   2.062  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.563   1.856   1.709  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.134   1.463   1.128  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.695  -0.087  -1.358  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.025   1.826   0.513  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.720   0.384  -2.957  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.482   0.334  -3.143  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.652  -0.933  -2.052  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.124   2.376  -1.870  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.435   3.386  -0.042  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.616   0.624  -2.183  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.577   0.603  -2.475  1.00  0.00           H  
HETATM   56  H26 UNL     1      -7.574  -0.926  -2.248  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.865  -1.019  -2.686  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.407  -2.657  -1.198  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.779  -2.341   0.510  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.040  -2.318  -0.141  1.00  0.00           H  
HETATM   61  H31 UNL     1      -8.258   0.123  -0.419  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.665  -0.662   1.060  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.799   2.048  -0.107  1.00  0.00           H  
HETATM   64  H34 UNL     1      -7.868   2.692   1.941  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.381   0.987   2.686  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.487   2.328   1.982  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.533  -0.308   2.773  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.274   1.341   2.386  1.00  0.00           H  
HETATM   69  H39 UNL     1      -2.728  -0.065   1.276  1.00  0.00           H  
HETATM   70  H40 UNL     1      -4.955  -1.234   2.405  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4   34   35
CONECT    4    5    6    6
CONECT    5   36   37   38
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   10   42
CONECT   10   11   12
CONECT   11   43   44   45
CONECT   12   13   13   46
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   17
CONECT   16   49   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   20   54
CONECT   20   21   28
CONECT   21   22   23   24
CONECT   22   55   56   57
CONECT   23   58   59   60
CONECT   24   25   61   62
CONECT   25   26   27   63
CONECT   26   64
CONECT   27   28   65   66
CONECT   28   29   30
CONECT   29   67   68   69
CONECT   30   70
END

HMDB0039022
     RDKit          3D
Unknown 370
 70 70  0  0  0  0  0  0  0  0999 V2000
   11.2854    0.1276   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -1.0911   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   -1.3542    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.6715    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -2.7904   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -0.9029    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.0533    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.2080    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -0.3008    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.2335    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.3589    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.8071    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    0.5665   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    1.1769   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.9692   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1263   -2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.6448   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    2.5088    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8355   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.2816   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.5640   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -0.4356   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -2.0127   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    0.0053    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290    1.3812    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247    1.9021    1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931    1.3521    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.3851    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    0.3985    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -0.8696    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609    0.4639   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    0.9011    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0176   -1.9210   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -0.5083    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883   -2.2550    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143   -3.7815   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518   -2.6650   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -2.8026   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587   -0.0733    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -1.7987   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.5339    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -1.1571   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.8309    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    0.6028    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.8565    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.4633    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.0868   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    1.8265    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.3837   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.3338   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.9331   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.3758   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    3.3861   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    0.6237   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    0.6027   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744   -0.9260   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654   -1.0189   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4068   -2.6567   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792   -2.3407    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -2.3175   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2576    0.1231   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -0.6618    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    2.0483   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    2.6917    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809    0.9869    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    2.3277    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.3076    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    1.3408    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -0.0646    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.2339    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₃

Average Molecular Weight

412.6047

Monoisotopic Molecular Weight

412.297745146

IUPAC Name

(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Traditional Name

(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

CAS Registry Number

53905-14-9

SMILES

C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O

InChI Identifier

InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-

InChI Key

JPXAXNVNJAVGLE-RNEGWMEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039022)

Source

Endogenous

Endogenous (HMDB: HMDB0039022)

Plant

Plant (HMDB: HMDB0039022)

Animal

Animal (HMDB: HMDB0039022)

Exogenous

Food

Food (HMDB: HMDB0039022)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039022)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039022)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039022)

Lipid metabolism pathway (HMDB: HMDB0039022)

Cellular process

Cell signaling (HMDB: HMDB0039022)

Biochemical process

Lipid transport (HMDB: HMDB0039022)

Role

Biological role

Energy source (HMDB: HMDB0039022)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039022)

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
Water Solubility	0.0089 g/L	ALOGPS
logP	5.61	ALOGPS
logP	4.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.94	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.06 m³·mol⁻¹	ChemAxon
Polarizability	50.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	207.321	31661259
DarkChem	[M-H]-	204.479	31661259
DeepCCS	[M+H]+	213.598	30932474
DeepCCS	[M-H]-	211.202	30932474
DeepCCS	[M-2H]-	244.086	30932474
DeepCCS	[M+Na]+	219.51	30932474
AllCCS	[M+H]+	212.3	32859911
AllCCS	[M+H-H2O]+	210.0	32859911
AllCCS	[M+NH4]+	214.5	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	211.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Unknown 370	C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O	4579.2	Standard polar	33892256
Unknown 370	C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O	3183.8	Standard non polar	33892256
Unknown 370	C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O	3140.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Unknown 370,1TMS,isomer #1	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O)CC1(C)O)O[Si](C)(C)C	3388.3	Semi standard non polar	33892256
Unknown 370,1TMS,isomer #2	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)/C=C1/C(C)(C)CC(O[Si](C)(C)C)CC1(C)O	3350.3	Semi standard non polar	33892256
Unknown 370,1TMS,isomer #3	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)/C=C1/C(C)(C)CC(O)CC1(C)O[Si](C)(C)C	3342.1	Semi standard non polar	33892256
Unknown 370,2TMS,isomer #1	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)O[Si](C)(C)C	3334.2	Semi standard non polar	33892256
Unknown 370,2TMS,isomer #2	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)O[Si](C)(C)C	3339.0	Semi standard non polar	33892256
Unknown 370,2TMS,isomer #3	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)/C=C1/C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C	3295.1	Semi standard non polar	33892256
Unknown 370,3TMS,isomer #1	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)O[Si](C)(C)C	3278.6	Semi standard non polar	33892256
Unknown 370,1TBDMS,isomer #1	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O)CC1(C)O)O[Si](C)(C)C(C)(C)C	3636.6	Semi standard non polar	33892256
Unknown 370,1TBDMS,isomer #2	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)/C=C1/C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O	3588.7	Semi standard non polar	33892256
Unknown 370,1TBDMS,isomer #3	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)/C=C1/C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C	3565.0	Semi standard non polar	33892256
Unknown 370,2TBDMS,isomer #1	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)O[Si](C)(C)C(C)(C)C	3793.9	Semi standard non polar	33892256
Unknown 370,2TBDMS,isomer #2	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3780.3	Semi standard non polar	33892256
Unknown 370,2TBDMS,isomer #3	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)/C=C1/C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O[Si](C)(C)C(C)(C)C	3746.4	Semi standard non polar	33892256
Unknown 370,3TBDMS,isomer #1	C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(/C=C1/C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3958.1	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 - Unknown 370 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1129000000-3dfd311a9e17afd517c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Unknown 370 GC-MS (3 TMS) - 70eV, Positive	splash10-03di-5000249000-39a7e50bdec981019482	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Unknown 370 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Unknown 370 10V, Positive-QTOF	splash10-002b-0119100000-28ae4da7f21f793294b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 20V, Positive-QTOF	splash10-004j-3896000000-13ae7c9059f848e09ee3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 40V, Positive-QTOF	splash10-01b9-8951000000-eaa6665cca50857a69cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 10V, Negative-QTOF	splash10-03di-0006900000-5df5820c51ecf831c625	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 20V, Negative-QTOF	splash10-01ox-0339500000-7cfba004c5c5c8ea1752	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 40V, Negative-QTOF	splash10-07bb-1977000000-576270ca4e8adb63c562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 10V, Positive-QTOF	splash10-03fs-1209200000-7b063ecc40680f0d4f3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 20V, Positive-QTOF	splash10-05bf-5945000000-b3a4c2a1f11df8dac4cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 40V, Positive-QTOF	splash10-004l-5910000000-0d834b4816b21bf5e49b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 10V, Negative-QTOF	splash10-03di-0210900000-b67a4974a7153232d35d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 20V, Negative-QTOF	splash10-03di-1545900000-1892b977bffae7d96d1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Unknown 370 40V, Negative-QTOF	splash10-00kf-1597100000-53be48cfba8a9a22363b	2021-09-22	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

FDB018517

KNApSAcK ID

C00054522

Chemspider ID

35014721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752518

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

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 Unknown 370 (HMDB0039022)

MOL for HMDB0039022 (Unknown 370)

3D MOL for HMDB0039022 (Unknown 370)

3D SDF for HMDB0039022 (Unknown 370)

3D-SDF for HMDB0039022 (Unknown 370)

PDB for HMDB0039022 (Unknown 370)

3D PDB for HMDB0039022 (Unknown 370)

SMILES for HMDB0039022 (Unknown 370)

INCHI for HMDB0039022 (Unknown 370)

Structure for HMDB0039022 (Unknown 370)

3D Structure for HMDB0039022 (Unknown 370)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra