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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:37:13 UTC

Update Date

2021-09-26 23:14:03 UTC

HMDB ID

HMDB0257598

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

Description

1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112120372D          

 29 31  0  0  0  0            999 V2000
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0257598
     RDKit          3D
(6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahyd...
 65 67  0  0  0  0  0  0  0  0999 V2000
    7.9809    0.3982    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    1.3183   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.4843   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    0.1663    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -0.6815    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.4765    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -0.4379   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -1.7199   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.7136   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -0.2403   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.9387   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    1.2490    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.4110    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.3343   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.8460   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.1278   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -1.7828   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.9223   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -2.7951    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -2.7600   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.6209    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -0.6571    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.4697    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.6553    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688    2.8907    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    3.8543    1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895    3.0016    2.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.7730    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.5993   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001   -0.6686   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    0.4756   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    0.6411    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    2.1618   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    1.6855   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    1.1898   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338   -0.4093   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1991   -2.6140   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.6920   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -1.8581   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.5845   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.3719   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    1.1103   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.6998    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    3.1763    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -2.0504   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -3.2013    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -3.7260    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.3192    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -2.3205   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -3.7459   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -2.8627   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.5042   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -1.5271    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964    0.5929    2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    1.4649    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068    3.6249    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    2.7502    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.8758    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    0.9598   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
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  2 34  1  0
  3 35  1  0
  3 36  1  0
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  5 39  1  0
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  6 41  1  0
  6 42  1  0
  8 43  1  0
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  8 45  1  0
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  9 48  1  0
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 22 59  1  0
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 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
M  END


  Mrv1652309112120372D          

 29 31  0  0  0  0            999 V2000
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257598

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)(C)C1=CC2=C(C3CC(C=CC3C(C)(C)O2)C(O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10-11,14-16,18-19,26H,6-9,12-13H2,1-5H3,(H,27,28)

> <INCHI_KEY>
QHGPTMABBHVVQU-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.95254057516003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
6.399743895333332

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.328841688319962

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.85861422175276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893917840300069

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
116.91710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257598
     RDKit          3D
(6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahyd...
 65 67  0  0  0  0  0  0  0  0999 V2000
    7.9809    0.3982    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    1.3183   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.4843   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    0.1663    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -0.6815    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.4765    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -0.4379   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -1.7199   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.7136   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -0.2403   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.9387   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    1.2490    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.4110    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.3343   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.8460   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.1278   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -1.7828   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.9223   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -2.7951    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -2.7600   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.6209    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -0.6571    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.4697    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.6553    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688    2.8907    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    3.8543    1.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895    3.0016    2.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.7730    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.5993   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001   -0.6686   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    0.4756   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    0.6411    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    2.1618   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    1.6855   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    1.1898   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338   -0.4093   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    1.2070    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -0.0958    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -0.7757    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.7638    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.5458    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -1.1724    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.6140   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.6920   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -1.8581   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.5845   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.3719   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    1.1103   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.6998    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    3.1763    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -2.0504   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -3.2013    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -3.7260    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.3192    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -2.3205   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -3.7459   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -2.8627   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.5042   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -1.5271    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964    0.5929    2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    1.4649    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068    3.6249    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    2.7502    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.8758    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    0.9598   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 16 10  1  0
 29 21  1  0
 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 13 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.194  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.568   4.253   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.820   4.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.564  -3.231   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20   12                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27   10                                                       
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0257598
HETATM    1  C1  UNL     1       7.981   0.398   0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.061   1.318  -0.727  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.745   0.484  -0.979  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.258   0.166   0.374  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.104  -0.681   0.650  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.738  -0.476   0.277  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.116  -0.438  -1.034  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.335  -1.720  -1.807  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.510   0.714  -1.890  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.637  -0.240  -0.785  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.263   0.939  -0.197  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.055   1.249   0.078  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.461   2.411   0.661  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.056   0.334  -0.251  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.670  -0.846  -0.839  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.313  -1.128  -1.105  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.655  -1.783  -1.180  1.00  0.00           O  
HETATM   18  C16 UNL     1      -3.700  -1.922  -0.220  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.185  -2.795   0.885  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.757  -2.760  -0.956  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.285  -0.621   0.201  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.892  -0.657   1.560  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.426   0.470   1.995  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.348   1.655   1.048  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.769   2.891   1.730  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.990   3.854   1.964  1.00  0.00           O  
HETATM   27  O4  UNL     1      -7.090   3.002   2.137  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.832   1.773   0.793  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.462   0.599  -0.039  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.700  -0.669  -0.064  1.00  0.00           H  
HETATM   31  H2  UNL     1       9.033   0.476  -0.350  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.025   0.641   1.111  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.734   2.162  -0.075  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.425   1.686  -1.690  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.134   1.190  -1.584  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.034  -0.409  -1.525  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.986   1.207   0.834  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.136  -0.096   1.067  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.095  -0.776   1.825  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.465  -1.764   0.439  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.443   0.546   0.777  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.049  -1.172   0.918  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.199  -2.614  -1.131  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.371  -1.692  -2.207  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.672  -1.858  -2.656  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.873   1.585  -1.315  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.278   0.372  -2.619  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.613   1.110  -2.445  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.977   1.700   0.080  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.887   3.176   0.967  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.044  -2.050  -1.563  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.157  -3.201   0.645  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.798  -3.726   1.038  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.088  -2.319   1.867  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.998  -2.320  -1.944  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.276  -3.746  -1.135  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.616  -2.863  -0.285  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.236  -0.504  -0.452  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.912  -1.527   2.170  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.896   0.593   2.947  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.907   1.465   0.118  1.00  0.00           H  
HETATM   62  H33 UNL     1      -7.307   3.625   2.901  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.723   2.750   0.280  1.00  0.00           H  
HETATM   64  H35 UNL     1      -3.398   1.876   1.779  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.803   0.960  -1.080  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   10
CONECT    8   43   44   45
CONECT    9   46   47   48
CONECT   10   11   11   16
CONECT   11   12   49
CONECT   12   13   14   14
CONECT   13   50
CONECT   14   15   29
CONECT   15   16   16   17
CONECT   16   51
CONECT   17   18
CONECT   18   19   20   21
CONECT   19   52   53   54
CONECT   20   55   56   57
CONECT   21   22   29   58
CONECT   22   23   23   59
CONECT   23   24   60
CONECT   24   25   28   61
CONECT   25   26   26   27
CONECT   27   62
CONECT   28   29   63   64
CONECT   29   65
END

HMDB0257598
     RDKit          3D
(6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahyd...
 65 67  0  0  0  0  0  0  0  0999 V2000
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    4.9861    1.2070    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364   -0.0958    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -0.7757    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4427    0.5458    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -1.1724    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.6140   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.6920   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -1.8581   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.5845   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.3719   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    1.1103   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.6998    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    3.1763    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -2.0504   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -3.2013    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -3.7260    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.3192    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2759   -3.7459   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -2.8627   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.5042   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -1.5271    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9072    1.4649    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7227    2.7502    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8034    0.9598   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6ah,9H,10H,10ah-benzo[c]isochromene-9-carboxylate	Generator
(6Ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate	Generator

Chemical Formula

C₂₅H₃₆O₄

Average Molecular Weight

400.559

Monoisotopic Molecular Weight

400.261359639

IUPAC Name

1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

Traditional Name

1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)(C)C1=CC2=C(C3CC(C=CC3C(C)(C)O2)C(O)=O)C(O)=C1

InChI Identifier

InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10-11,14-16,18-19,26H,6-9,12-13H2,1-5H3,(H,27,28)

InChI Key

QHGPTMABBHVVQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.25	ALOGPS
logP	6.4	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.92 m³·mol⁻¹	ChemAxon
Polarizability	46.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.848	30932474
DeepCCS	[M-H]-	211.49	30932474
DeepCCS	[M-2H]-	245.491	30932474
DeepCCS	[M+Na]+	221.445	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid	CCCCCCC(C)(C)C1=CC2=C(C3CC(C=CC3C(C)(C)O2)C(O)=O)C(O)=C1	3716.4	Standard polar	33892256
(6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid	CCCCCCC(C)(C)C1=CC2=C(C3CC(C=CC3C(C)(C)O2)C(O)=O)C(O)=C1	2930.6	Standard non polar	33892256
(6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid	CCCCCCC(C)(C)C1=CC2=C(C3CC(C=CC3C(C)(C)O2)C(O)=O)C(O)=C1	3050.7	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 - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014u-4029000000-dd6a6bd3f9a14e9f8fd0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (HMDB0257598)

MOL for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

3D MOL for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

3D SDF for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

3D-SDF for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

PDB for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

3D PDB for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

SMILES for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

INCHI for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

Structure for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

3D Structure for HMDB0257598 ((6Ar,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra