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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:37 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035116

Secondary Accession Numbers

HMDB35116

Metabolite Identification

Common Name

(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid

Description

(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, also known as 7a-7-hydroxy-8(14),15-isopimaradien-18-Oate or 2-hydroxy-4-(methoxymethyl)-6-propylnicotinonitrile, 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 (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid.

Structure

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

HMDB0035116
     RDKit          3D
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.3212   -1.1899    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -0.1268    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.1166    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.9622   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.8004    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.8021    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.4870    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.7075    2.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.6445    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.2899    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    0.0512    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.4034    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.2175   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    2.3789   -0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    0.9977   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.1060   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -1.1765   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.2550   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0708   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.1201   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    0.0831   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.3013   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.2351   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -1.9078    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -1.4012    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    0.5379    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.9629   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    1.1855   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.4232   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    1.3180    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.4600    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.0653    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    2.4107    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.8989    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.4723    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.0472    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.4951    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142   -0.8813    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530    0.3791    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.0563   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.0535   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -2.1583   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -0.3433   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -2.0849   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.4707   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.7495   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.0248   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.4297   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.5507   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -1.8437    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.8664   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.9633    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.5521   -1.0476 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23  3  1  0
 21  6  1  0
 19 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv0541 02241209522D          

 23 25  0  0  0  0            999 V2000
    1.9280   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -1.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  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
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  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
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035116

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)

> <INCHI_KEY>
PLKOJNUQWAKPNC-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58293039478917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.836373512

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.994708667017083

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.670761886758518

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0515153217548119

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.85029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035116
     RDKit          3D
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.3212   -1.1899    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -0.1268    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.1166    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.9622   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.8004    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.8021    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.4870    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.7075    2.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.6445    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.2899    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    0.0512    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.4034    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.2175   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    2.3789   -0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    0.9977   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.1060   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -1.1765   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.2550   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0708   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.1201   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    0.0831   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.3013   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.2351   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -1.9078    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -1.4012    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    0.5379    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.9629   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    1.1855   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.4232   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    1.3180    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.4600    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.0653    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    2.4107    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.8989    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.4723    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.0472    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.4951    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142   -0.8813    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530    0.3791    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.0563   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.0535   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -2.1583   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -0.3433   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -2.0849   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.4707   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.7495   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.0248   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.4297   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.5507   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -1.8437    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.8664   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.9633    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.5521   -1.0476 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23  3  1  0
 21  6  1  0
 19 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
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 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.599  -0.306   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.221  -1.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.842  -0.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.382  -1.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.688  -2.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.914  -3.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.139  -2.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.139  -1.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.760  -0.458   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.608   1.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.382   1.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.842   1.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.221   1.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.599   1.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.131   1.071   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.897  -0.153   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.897  -0.306   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.671  -1.378   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.436  -2.756   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.059   2.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.688  -2.449   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.752   0.460   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.534   3.523   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9   21                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18   22                                             
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13   15   20                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    8   17   19                                                  
CONECT   19   18                                                            
CONECT   20   14                                                            
CONECT   21    4                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0035116
HETATM    1  C1  UNL     1       5.321  -1.190   0.978  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.563  -0.127   1.178  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.368   0.117   0.281  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.803   0.962  -0.888  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.374   0.800   1.150  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.061   0.802   0.807  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.075   1.487   1.681  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.223   0.708   2.820  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.221   1.644   0.930  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.513   0.290   0.312  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.958   0.051   0.180  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.440  -0.403   1.585  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.808   1.218  -0.108  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.372   2.379  -0.183  1.00  0.00           O  
HETATM   15  O3  UNL     1      -5.164   0.998  -0.302  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.318  -1.106  -0.719  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.463  -1.177  -1.956  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.019  -1.255  -1.515  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.648   0.071  -0.894  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.803   1.120  -1.965  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.779   0.083  -0.454  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.369  -1.301  -0.289  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.857  -1.235  -0.113  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.123  -1.908   0.188  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.181  -1.401   1.593  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.829   0.538   1.987  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.301   1.963  -0.914  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.885   1.186  -0.785  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.716   0.423  -1.866  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.632   1.318   2.073  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.515   2.460   1.977  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.392  -0.065   2.879  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.085   2.411   0.125  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.001   1.899   1.650  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.123  -0.472   1.060  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.674  -1.047   2.048  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.567   0.495   2.220  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.414  -0.881   1.440  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.653   0.379   0.363  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.107  -2.056  -0.146  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.395  -1.053  -0.981  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.734  -2.158  -2.445  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.660  -0.343  -2.657  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.963  -2.085  -0.774  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.416  -1.471  -2.424  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.365   0.749  -2.935  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.216   2.025  -1.678  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.812   1.430  -2.196  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.405   0.551  -1.268  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.897  -1.844   0.553  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.160  -1.866  -1.213  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.139  -1.963   0.659  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.387  -1.552  -1.048  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   23
CONECT    4   27   28   29
CONECT    5    6    6   30
CONECT    6    7   21
CONECT    7    8    9   31
CONECT    8   32
CONECT    9   10   33   34
CONECT   10   11   19   35
CONECT   11   12   13   16
CONECT   12   36   37   38
CONECT   13   14   14   15
CONECT   15   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   21
CONECT   20   46   47   48
CONECT   21   22   49
CONECT   22   23   50   51
CONECT   23   52   53
END

HMDB0035116
     RDKit          3D
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.3212   -1.1899    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -0.1268    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.1166    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.9622   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.8004    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.8021    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.4870    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.7075    2.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.6445    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.2899    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    0.0512    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.4034    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.2175   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    2.3789   -0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    0.9977   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.1060   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -1.1765   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -1.2550   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0708   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.1201   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    0.0831   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.3013   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.2351   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -1.9078    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -1.4012    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    0.5379    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.9629   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    1.1855   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.4232   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    1.3180    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.4600    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.0653    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    2.4107    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.8989    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.4723    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.0472    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.4951    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142   -0.8813    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530    0.3791    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.0563   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.0535   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -2.1583   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -0.3433   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -2.0849   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.4707   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.7495   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.0248   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.4297   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.5507   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -1.8437    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.8664   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.9633    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.5521   -1.0476 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23  3  1  0
 21  6  1  0
 19 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(ent-7a)-7-Hydroxy-8(14),15-pimaradien-19-Oate	Generator
(ent-7a)-7-Hydroxy-8(14),15-pimaradien-19-Oic acid	Generator
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-Oate	Generator
(ent-7Α)-7-hydroxy-8(14),15-pimaradien-19-Oate	Generator
(ent-7Α)-7-hydroxy-8(14),15-pimaradien-19-Oic acid	Generator
2-Hydroxy-4-(methoxymethyl)-6-propylnicotinonitrile	HMDB
7-Ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylate	HMDB
7a-7-Hydroxy-8(14),15-isopimaradien-18-Oate	HMDB
7a-7-Hydroxy-8(14),15-isopimaradien-18-Oic acid	HMDB
7alpha-7-Hydroxy-8(14),15-isopimaradien-18-Oate	HMDB
7Α-7-hydroxy-8(14),15-isopimaradien-18-Oate	HMDB
7Α-7-hydroxy-8(14),15-isopimaradien-18-Oic acid	HMDB

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

CAS Registry Number

23807-91-2

SMILES

CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C

InChI Identifier

InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)

InChI Key

PLKOJNUQWAKPNC-UHFFFAOYSA-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
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035116)
Membrane (HMDB: HMDB0035116)

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 °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	0.015 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.85 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	172.973	31661259
DarkChem	[M-H]-	171.07	31661259
DeepCCS	[M+H]+	180.761	30932474
DeepCCS	[M-H]-	178.403	30932474
DeepCCS	[M-2H]-	212.214	30932474
DeepCCS	[M+Na]+	187.44	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.4	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	185.2	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid	CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C	3005.5	Standard polar	33892256
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid	CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C	2325.0	Standard non polar	33892256
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid	CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C	2510.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid,1TMS,isomer #1	C=CC1(C)C=C2C(O[Si](C)(C)C)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	2566.7	Semi standard non polar	33892256
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid,1TMS,isomer #2	C=CC1(C)C=C2C(O)CC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1	2483.9	Semi standard non polar	33892256
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid,2TMS,isomer #1	C=CC1(C)C=C2C(O[Si](C)(C)C)CC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1	2469.7	Semi standard non polar	33892256
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid,1TBDMS,isomer #1	C=CC1(C)C=C2C(O[Si](C)(C)C(C)(C)C)CC3C(C)(C(=O)O)CCCC3(C)C2CC1	2782.3	Semi standard non polar	33892256
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid,1TBDMS,isomer #2	C=CC1(C)C=C2C(O)CC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1	2755.2	Semi standard non polar	33892256
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid,2TBDMS,isomer #1	C=CC1(C)C=C2C(O[Si](C)(C)C(C)(C)C)CC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1	2924.8	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 - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1974000000-09e57c66d126ae9fbfb1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0002-5154900000-70cc69e2725dde3229d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-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 - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 10V, Positive-QTOF	splash10-0uxr-1049000000-1449a3350831192f1144	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 20V, Positive-QTOF	splash10-0zgi-5194000000-373409af81123ce226e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 40V, Positive-QTOF	splash10-0udi-9050000000-bc1e531e2967e0bb12b7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 10V, Positive-QTOF	splash10-0uxr-1049000000-1449a3350831192f1144	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 20V, Positive-QTOF	splash10-0zgi-5194000000-373409af81123ce226e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 40V, Positive-QTOF	splash10-0udi-9050000000-bc1e531e2967e0bb12b7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 10V, Negative-QTOF	splash10-014i-0069000000-f99eb21894cef7a44bb5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 20V, Negative-QTOF	splash10-0601-0093000000-119dd0f7a35b36a183ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 40V, Negative-QTOF	splash10-0a4j-2091000000-3e782033f8eea325641d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 10V, Negative-QTOF	splash10-014i-0069000000-f99eb21894cef7a44bb5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 20V, Negative-QTOF	splash10-0601-0093000000-119dd0f7a35b36a183ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 40V, Negative-QTOF	splash10-0a4j-2091000000-3e782033f8eea325641d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 10V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 20V, Negative-QTOF	splash10-014i-0019000000-35ea974dae7a54610672	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 40V, Negative-QTOF	splash10-014i-1096000000-9eb83ea28a321a96aba4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 10V, Positive-QTOF	splash10-014i-0098000000-c640fcc6ffc10215325c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 20V, Positive-QTOF	splash10-00xu-1591000000-61c9366675d684e97cf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid 40V, Positive-QTOF	splash10-0l06-9660000000-a71ba84b5f0fdd83d74e	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

FDB018343

KNApSAcK ID

Not Available

Chemspider ID

29814271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14864259

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 (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid (HMDB0035116)

MOL for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

3D MOL for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

3D SDF for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

3D-SDF for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

PDB for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

3D PDB for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

SMILES for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

INCHI for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

Structure for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

3D Structure for HMDB0035116 ((ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra