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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:18:48 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038031

Secondary Accession Numbers

HMDB38031

Metabolite Identification

Common Name

12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid

Description

12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid.

Structure

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


  Mrv0541 06301305592D          

 26 28  0  0  0  0            999 V2000
   -2.4750   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0461   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -6.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -6.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -6.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -7.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -6.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750  -10.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -9.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -9.7232    0.0000 H   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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 11 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
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  6  0  0  0
M  END

HMDB0038031
     RDKit          3D
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.5934    0.8069    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.2685    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.0965   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.1922   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.9372   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.8593   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -0.3941   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.5060   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -2.7505   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -3.3840    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.4054   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -2.6064   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.3677   -0.6782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5994   -0.1373   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.0105   -2.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    0.9322   -2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -1.5207   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.5128    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.4050    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.8287    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    1.1999   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.9752    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.8061    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721    2.1317   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.1751   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.7528    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    1.0174    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.4243    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.2367    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2550    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    0.9097   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -0.8334   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    1.9137   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -3.8418    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -4.1667    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -2.6793    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -2.6422   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.9174   -3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.4954   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.3107   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -2.4740    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.3675    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.2557    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -0.8124    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    2.3255   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.8306   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.8791   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    2.9343    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.7739    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.9830    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    0.7446    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    2.8913    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.4367   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.6914   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.8505    0.0153 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  1  6
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 11  4  1  0
 23 13  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
M  END


  Mrv0541 06301305592D          

 26 28  0  0  0  0            999 V2000
   -2.4750   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0461   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -6.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -6.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -6.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -7.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -6.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750  -10.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -9.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -9.7232    0.0000 H   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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 11 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
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038031

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC3=C(C(OC)=C(O)C(CCC)=C3)[C@]1(CCCC2(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-5-7-14-12-13-8-9-15-20(2,3)10-6-11-21(15,19(23)24)16(13)18(25-4)17(14)22/h12,15,22H,5-11H2,1-4H3,(H,23,24)/t15-,21+/m0/s1

> <INCHI_KEY>
OMPKOMATCRRMCU-YCRPNKLZSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.42015274849216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,10aS)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.445077709333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.534117130844068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.336060740723557

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905905697731406

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
97.9405

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,10aS)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038031
     RDKit          3D
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.5934    0.8069    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.2685    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.0965   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.1922   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.9372   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.8593   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -0.3941   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.5060   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -2.7505   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -3.3840    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.4054   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -2.6064   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.3677   -0.6782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5994   -0.1373   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.0105   -2.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    0.9322   -2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -1.5207   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.5128    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.4050    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.8287    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    1.1999   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.9752    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.8061    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721    2.1317   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.1751   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.7528    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    1.0174    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.4243    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.2367    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2550    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    0.9097   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -0.8334   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    1.9137   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -3.8418    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -4.1667    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -2.6793    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -2.6422   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.9174   -3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.4954   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.3107   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -2.4740    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.3675    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.2557    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -0.8124    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    2.3255   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.8306   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.8791   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    2.9343    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.7739    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.9830    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    0.7446    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    2.8913    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.4367   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.6914   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.8505    0.0153 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  1  6
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 11  4  1  0
 23 13  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      -4.620 -14.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.954 -15.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.954 -16.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.620 -17.380   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286 -16.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.286 -15.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.953 -14.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.953 -17.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619 -16.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.619 -15.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.619 -11.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.953 -12.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.715 -14.300   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.715 -12.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.048 -11.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.048 -10.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.382  -9.680   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.619 -10.450   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.286 -11.990   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.286 -10.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.286 -13.530   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.620 -13.493   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.203 -12.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.620 -18.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.954 -18.150   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -3.286 -18.150   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8   26                                             
CONECT    6    1    7    5   21                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14   18                                                  
CONECT   12    7   11   19                                                  
CONECT   13   10   14                                                       
CONECT   14   13   11   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   11                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038031
HETATM    1  C1  UNL     1       4.593   0.807   1.404  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.093  -0.268   0.453  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.503  -0.097  -0.924  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.036  -0.192  -0.855  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.249   0.937  -0.846  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.861   0.859  -0.761  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.225  -0.394  -0.683  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.989  -1.506  -0.689  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.420  -2.751  -0.601  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.352  -3.384   0.695  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.395  -1.405  -0.776  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.070  -2.606  -0.780  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.233  -0.368  -0.678  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.599  -0.137  -2.129  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.301  -1.010  -2.688  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.234   0.932  -2.877  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.029  -1.521  -0.252  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.325  -1.513   1.230  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.350  -0.405   1.467  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.025   0.829   0.683  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.053   1.200  -0.349  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.071   1.975   1.719  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.635   0.806   0.188  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.272   2.132  -0.458  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.188   2.175  -0.743  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.376   1.753   0.899  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.370   1.017   2.172  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.697   0.424   1.944  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.209  -0.237   0.404  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.824  -1.255   0.871  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.811   0.910  -1.323  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.908  -0.833  -1.619  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.755   1.914  -0.909  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.630  -3.842   0.821  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.153  -4.167   0.744  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.530  -2.679   1.514  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.054  -2.642  -0.856  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.422   0.917  -3.481  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.860  -2.495  -0.705  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.089  -1.311  -0.690  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.814  -2.474   1.486  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.430  -1.367   1.859  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.482  -0.256   2.544  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.304  -0.812   1.021  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.016   2.326  -0.452  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.864   0.831  -1.364  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.037   0.879  -0.005  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.319   2.934   1.222  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.910   1.774   2.421  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.108   1.983   2.234  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.959   0.745   1.095  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.473   2.891   0.358  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.940   2.437  -1.269  1.00  0.00           H  
HETATM   54  H29 UNL     1       0.396   2.691  -1.701  1.00  0.00           H  
HETATM   55  H30 UNL     1       0.722   2.850   0.015  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5    5   11
CONECT    5    6   33
CONECT    6    7    7   25
CONECT    7    8   13
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   34   35   36
CONECT   11   12
CONECT   12   37
CONECT   13   14   17   23
CONECT   14   15   15   16
CONECT   16   38
CONECT   17   18   39   40
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   22   23
CONECT   21   45   46   47
CONECT   22   48   49   50
CONECT   23   24   51
CONECT   24   25   52   53
CONECT   25   54   55
END

HMDB0038031
     RDKit          3D
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.5934    0.8069    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.2685    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.0965   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.1922   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.9372   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.8593   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -0.3941   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.5060   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -2.7505   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -3.3840    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.4054   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -2.6064   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.3677   -0.6782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5994   -0.1373   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.0105   -2.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    0.9322   -2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -1.5207   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.5128    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.4050    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.8287    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    1.1999   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.9752    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.8061    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721    2.1317   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.1751   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    1.7528    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    1.0174    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.4243    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.2367    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2550    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    0.9097   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -0.8334   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    1.9137   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -3.8418    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -4.1667    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -2.6793    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -2.6422   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.9174   -3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.4954   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.3107   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -2.4740    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.3675    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.2557    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -0.8124    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    2.3255   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.8306   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.8791   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    2.9343    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.7739    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.9830    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    0.7446    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    2.8913    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.4367   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.6914   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.8505    0.0153 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  1  6
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 11  4  1  0
 23 13  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-Oate	Generator
(4AR,10as)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate	HMDB

Chemical Formula

C₂₁H₃₀O₄

Average Molecular Weight

346.4605

Monoisotopic Molecular Weight

346.214409448

IUPAC Name

(4aR,10aS)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

Traditional Name

(4aR,10aS)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

CAS Registry Number

313050-47-4

SMILES

[H][C@@]12CCC3=C(C(OC)=C(O)C(CCC)=C3)[C@]1(CCCC2(C)C)C(O)=O

InChI Identifier

InChI=1S/C21H30O4/c1-5-7-14-12-13-8-9-15-20(2,3)10-6-11-21(15,19(23)24)16(13)18(25-4)17(14)22/h12,15,22H,5-11H2,1-4H3,(H,23,24)/t15-,21+/m0/s1

InChI Key

OMPKOMATCRRMCU-YCRPNKLZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Hydrophenanthrene
1-naphthalenecarboxylic acid or derivatives
1-naphthalenecarboxylic acid
Tetralin
Anisole
Alkyl aryl ether
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038031)

Common sage (FooDB: FOOD00165)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Biological role

anti bacterial (HMDB: HMDB0038031)
anti septic (HMDB: HMDB0038031)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0038031)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 141 °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	0.0079 g/L	ALOGPS
logP	4.73	ALOGPS
logP	5.45	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.34	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	4	ChemAxon
Refractivity	97.94 m³·mol⁻¹	ChemAxon
Polarizability	39.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	178.247	31661259
DarkChem	[M-H]-	182.542	31661259
DeepCCS	[M-2H]-	217.116	30932474
DeepCCS	[M+Na]+	192.344	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	192.3	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid	[H][C@@]12CCC3=C(C(OC)=C(O)C(CCC)=C3)[C@]1(CCCC2(C)C)C(O)=O	3692.3	Standard polar	33892256
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid	[H][C@@]12CCC3=C(C(OC)=C(O)C(CCC)=C3)[C@]1(CCCC2(C)C)C(O)=O	2533.2	Standard non polar	33892256
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid	[H][C@@]12CCC3=C(C(OC)=C(O)C(CCC)=C3)[C@]1(CCCC2(C)C)C(O)=O	2685.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid,1TMS,isomer #1	CCCC1=CC2=C(C(OC)=C1O[Si](C)(C)C)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2	2615.9	Semi standard non polar	33892256
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid,1TMS,isomer #2	CCCC1=CC2=C(C(OC)=C1O)[C@@]1(C(=O)O[Si](C)(C)C)CCCC(C)(C)[C@@H]1CC2	2540.2	Semi standard non polar	33892256
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid,2TMS,isomer #1	CCCC1=CC2=C(C(OC)=C1O[Si](C)(C)C)[C@@]1(C(=O)O[Si](C)(C)C)CCCC(C)(C)[C@@H]1CC2	2548.4	Semi standard non polar	33892256
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid,1TBDMS,isomer #1	CCCC1=CC2=C(C(OC)=C1O[Si](C)(C)C(C)(C)C)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2	2851.6	Semi standard non polar	33892256
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid,1TBDMS,isomer #2	CCCC1=CC2=C(C(OC)=C1O)[C@@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC(C)(C)[C@@H]1CC2	2772.1	Semi standard non polar	33892256
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid,2TBDMS,isomer #1	CCCC1=CC2=C(C(OC)=C1O[Si](C)(C)C(C)(C)C)[C@@]1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC(C)(C)[C@@H]1CC2	2967.2	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 - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01c0-6039000000-076d7288409187c0653f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-7004900000-310c8b6e710c7b1c9548	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 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 - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 10V, Positive-QTOF	splash10-002b-0009000000-278827c423872a983e59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 20V, Positive-QTOF	splash10-0f97-4509000000-20a17a30c18aa3ad1228	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 40V, Positive-QTOF	splash10-052o-9041000000-fe5286d0ef861359eb28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 10V, Negative-QTOF	splash10-0002-0009000000-28cae579e3b7ab33a8a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 20V, Negative-QTOF	splash10-0uds-0029000000-8453dbe84b20b12c1516	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 40V, Negative-QTOF	splash10-05br-1092000000-4115b4085521fcf1fc55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 10V, Positive-QTOF	splash10-0udj-0019000000-fe42875ca413e0b4d3bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 20V, Positive-QTOF	splash10-0udi-0349000000-59f75356697a4846e579	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 40V, Positive-QTOF	splash10-00vi-2940000000-05ed1dff8af5ff892fbd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 10V, Negative-QTOF	splash10-0f6t-0009000000-1eca77d298120bbd7af2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 20V, Negative-QTOF	splash10-0fri-0094000000-4690b0ad522be4e6e108	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid 40V, Negative-QTOF	splash10-000i-0090000000-f4624b725c71941b1651	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017241

KNApSAcK ID

Not Available

Chemspider ID

30777227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752279

PDB ID

Not Available

ChEBI ID

174691

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 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid (HMDB0038031)

MOL for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

3D MOL for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

3D SDF for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

3D-SDF for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

PDB for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

3D PDB for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

SMILES for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

INCHI for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

Structure for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

3D Structure for HMDB0038031 (12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra