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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:34:29 UTC

Update Date

2021-09-26 23:07:08 UTC

HMDB ID

HMDB0253726

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Jacarandic acid

Description

Tormentic acid, also known as tormentate or euscaphic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Tormentic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Jacarandic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Jacarandic 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


  Mrv0541 02241219202D          

 35 39  0  0  0  0            999 V2000
    0.0460   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    1.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    0.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0253726
     RDKit          3D
Jacarandic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.2164    0.2507   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.3889   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -0.5226    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.6240    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.8923    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.3232    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.9458    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -3.0469    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.5930    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.4333    2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    0.4675    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.7970    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.0756   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.7119   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.9736   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6274    0.0401   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -1.2112   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    1.1452   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    1.7823   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    2.5529   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    0.7388   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.2403   -1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9538    2.0914    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8621   -0.0168   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9728   -1.2657   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6691    0.1255   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8641    1.0308   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.3465   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5863    1.9016   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    2.4936   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    3.1597   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1939   -0.9066    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    0.8088    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480    0.1830    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.9777    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.8740    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.1347    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -0.6135    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.7733    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.4239    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0631   -1.3132   -2.6757 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
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  1 36  1  0
  1 37  1  0
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  4 42  1  0
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  8 44  1  0
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 12 49  1  0
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 12 51  1  0
 14 52  1  0
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 28 72  1  0
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 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END


  Mrv0541 02241219202D          

 35 39  0  0  0  0            999 V2000
    0.0460   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4749   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9037    1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5656   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    0.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253726

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)

> <INCHI_KEY>
OXVUXGFZHDKYLS-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.23362789088412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.269648307666667

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.570942438093166

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643417376538086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.6646

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253726
     RDKit          3D
Jacarandic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.2164    0.2507   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.3889   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -0.5226    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.6240    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.8923    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.3232    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.9458    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -3.0469    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.5930    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.4333    2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    0.4675    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.7970    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.0756   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.7119   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.9736   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.1757   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.0401   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -1.2112   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    1.1452   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    1.7823   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    2.5529   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    0.7388   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.2403   -1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -0.3184    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -1.7082    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633    0.0116    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.0566    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.9173    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.0194    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.5658    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.0914    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.0817    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -0.0168   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    1.0267   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -1.2657   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498    1.1683   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    0.1255   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -0.6656   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    1.4207   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   -1.5272   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -0.0981    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -1.4822    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    0.3389    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -3.8011    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    0.1672    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.5345    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -1.4473    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    0.0934    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    2.3678    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    1.6818    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.3975    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.0529   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.1416   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.9460   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.0308   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.3465   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -0.9407   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -2.1287   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    0.7514   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.9016   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    2.4936   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    3.1597   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483    1.3498    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474    1.0142   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -2.1308    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -1.8027   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -2.4784    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -0.9066    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    0.8088    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480    0.1830    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.9777    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.8740    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.1347    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -0.6135    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.7733    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.4239    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    2.3832    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.6653    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.0958    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.3143   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.6090   -3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.9690   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -1.3132   -2.6757 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  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       0.086  -1.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.086  -3.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.246  -4.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.578  -3.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.578  -0.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.578  -1.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.916  -0.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.251  -1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.251  -3.260   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.711  -3.743   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.246  -0.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.246   0.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.086   1.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.416   0.590   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.753   1.358   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.753   2.903   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.222   4.351   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.416  -2.488   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.416  -0.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.753  -1.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.088  -0.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.088   0.590   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.420   1.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.420   2.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.088   3.673   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.088   5.216   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.233   2.633   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.711  -1.250   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.902  -5.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.916  -4.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.922  -5.216   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.420  -1.720   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.420  -0.182   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.711   0.665   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.175  -2.808   0.000  0.00  0.00           C+0
CONECT    1    2   11   19   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6   30                                                  
CONECT    5    6                                                            
CONECT    6    4    5    7   11                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9                                                            
CONECT   11    1    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   25   27                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    1   14   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   15   21   23   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   16   24   26                                                  
CONECT   26   25                                                            
CONECT   27   16                                                            
CONECT   28    8                                                            
CONECT   29   30                                                            
CONECT   30    4    9   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   22   32   34                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0253726
HETATM    1  C1  UNL     1      -6.216   0.251  -1.963  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.300   0.389  -0.769  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.820  -0.523   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.935  -0.624   1.517  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.474  -0.892   1.125  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.339  -2.323   0.794  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.342  -2.946   1.247  1.00  0.00           O  
HETATM    8  O2  UNL     1      -4.218  -3.047   0.024  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.682  -0.593   2.383  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.218  -0.433   2.263  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.799   0.467   1.105  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.445   1.797   1.452  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.595  -0.076  -0.060  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.079  -0.712  -1.048  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.382  -0.974  -1.112  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.138   0.176  -0.520  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.627   0.040  -0.684  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.846  -1.211  -1.560  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.266   1.145  -1.504  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.432   1.782  -0.782  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.105   2.553  -1.767  1.00  0.00           O  
HETATM   22  C19 UNL     1       5.458   0.739  -0.364  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.134   0.240  -1.469  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.843  -0.318   0.513  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.291  -1.708   0.264  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.363   0.012   1.941  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.381  -0.057   0.590  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.601  -0.917   1.519  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.440  -0.019   1.985  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.658   0.566   0.844  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.954   2.091   0.904  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.065   0.082   0.071  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.862  -0.017  -1.166  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.462   1.027  -2.200  1.00  0.00           C  
HETATM   35  O5  UNL     1      -3.973  -1.266  -1.696  1.00  0.00           O  
HETATM   36  H1  UNL     1      -6.850   1.168  -2.056  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.669   0.125  -2.914  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.864  -0.666  -1.873  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.244   1.421  -0.423  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.066  -1.527  -0.120  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.788  -0.098   0.649  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.299  -1.482   2.119  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.967   0.339   2.062  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.723  -3.801   0.475  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.234   0.167   2.957  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.842  -1.534   3.011  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.784  -1.447   2.168  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.917   0.093   3.188  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.811   2.368   0.588  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.357   1.682   2.110  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.783   2.397   2.137  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.758  -1.053  -1.850  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.579  -1.142  -2.181  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.612  -1.946  -0.617  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.864   1.031  -1.219  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.936  -1.346  -1.761  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.476  -0.941  -2.573  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.505  -2.129  -1.127  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.756   0.751  -2.455  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.586   1.902  -1.881  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.170   2.494  -0.006  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.761   3.160  -1.342  1.00  0.00           H  
HETATM   63  H28 UNL     1       6.248   1.350   0.172  1.00  0.00           H  
HETATM   64  H29 UNL     1       6.247   1.014  -2.093  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.971  -2.131   1.073  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.971  -1.803  -0.634  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.475  -2.478   0.252  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.194  -0.907   2.537  1.00  0.00           H  
HETATM   69  H34 UNL     1       4.771   0.809   2.389  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.448   0.183   1.915  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.373   0.978   1.054  1.00  0.00           H  
HETATM   72  H37 UNL     1       2.252  -1.874   1.118  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.172  -1.135   2.463  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.922  -0.614   2.712  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.982   0.773   2.588  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.201   2.424   1.905  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.789   2.383   0.242  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.117   2.665   0.404  1.00  0.00           H  
HETATM   79  H44 UNL     1      -3.317   1.096   0.510  1.00  0.00           H  
HETATM   80  H45 UNL     1      -2.391   1.314  -2.102  1.00  0.00           H  
HETATM   81  H46 UNL     1      -3.708   0.609  -3.195  1.00  0.00           H  
HETATM   82  H47 UNL     1      -4.037   1.969  -2.093  1.00  0.00           H  
HETATM   83  H48 UNL     1      -4.063  -1.313  -2.676  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   33   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    9   32
CONECT    6    7    7    8
CONECT    8   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   30
CONECT   12   49   50   51
CONECT   13   14   14   32
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   30   55
CONECT   17   18   19   27
CONECT   18   56   57   58
CONECT   19   20   59   60
CONECT   20   21   22   61
CONECT   21   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   26   27
CONECT   25   65   66   67
CONECT   26   68   69   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   76   77   78
CONECT   32   33   79
CONECT   33   34   35
CONECT   34   80   81   82
CONECT   35   83
END

HMDB0253726
     RDKit          3D
Jacarandic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.2164    0.2507   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.3889   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -0.5226    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.6240    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.8923    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.3232    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.9458    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -3.0469    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.5930    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.4333    2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    0.4675    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.7970    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.0756   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.7119   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.9736   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.1757   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.0401   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -1.2112   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    1.1452   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    1.7823   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    2.5529   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    0.7388   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.2403   -1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -0.3184    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -1.7082    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633    0.0116    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.0566    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.9173    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.0194    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.5658    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.0914    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.0817    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -0.0168   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    1.0267   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -1.2657   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498    1.1683   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    0.1255   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -0.6656   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    1.4207   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   -1.5272   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -0.0981    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -1.4822    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    0.3389    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -3.8011    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    0.1672    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.5345    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -1.4473    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    0.0934    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    2.3678    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    1.6818    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.3975    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.0529   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.1416   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.9460   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.0308   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.3465   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -0.9407   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -2.1287   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    0.7514   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.9016   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    2.4936   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    3.1597   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483    1.3498    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474    1.0142   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -2.1308    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -1.8027   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -2.4784    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -0.9066    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    0.8088    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480    0.1830    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.9777    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.8740    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.1347    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -0.6135    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.7733    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.4239    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    2.3832    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.6653    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.0958    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.3143   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.6090   -3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.9690   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -1.3132   -2.6757 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33  2  1  0
 32  5  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tormentate	Generator
Euscaphic acid	MeSH
Jacarandic acid	MeSH
2alpha-Acetyl tormentic acid	MeSH
(2alpha,3beta)-Isomer OF euscaphic acid	MeSH
1,10,11-Trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)

InChI Key

OXVUXGFZHDKYLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Loquat (FooDB: FOOD00076)

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	4.87	ALOGPS
logP	4.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.66 m³·mol⁻¹	ChemAxon
Polarizability	56.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	251.302	30932474
DeepCCS	[M+Na]+	226.841	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.7	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	219.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jacarandic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O	3119.7	Standard polar	33892256
Jacarandic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O	3690.7	Standard non polar	33892256
Jacarandic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O	4089.6	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 - Jacarandic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1012900000-9eef9f154fb05f8b5110	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jacarandic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - Jacarandic acid 10V, Positive-QTOF	splash10-0fki-0000900000-9bdee904f9358751c389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 20V, Positive-QTOF	splash10-0umi-0001900000-6822e7586e737872a99f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 40V, Positive-QTOF	splash10-0a6r-3246900000-760be5f30cf52803a2a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 10V, Negative-QTOF	splash10-000i-0000900000-f94b8349eccf89767c96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 20V, Negative-QTOF	splash10-00p3-0000900000-e5f81a120a369d9cb410	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 40V, Negative-QTOF	splash10-004i-0001900000-1663c5cb38764f5616ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 20V, Negative-QTOF	splash10-000i-0000900000-b42117ed7eb56cad3186	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 40V, Negative-QTOF	splash10-000i-1001900000-a73cf46881b7c29fae2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 10V, Positive-QTOF	splash10-000i-0000900000-3c5d698abce409afe88b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 20V, Positive-QTOF	splash10-000i-1043900000-de5f97c14411bec67ac7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jacarandic acid 40V, Positive-QTOF	splash10-0543-7209100000-9ba443b0f1154c5ac07e	2021-10-12	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

Tormentic acid

METLIN ID

Not Available

PubChem Compound

13653335

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 Jacarandic acid (HMDB0253726)

MOL for HMDB0253726 (Jacarandic acid)

3D MOL for HMDB0253726 (Jacarandic acid)

3D SDF for HMDB0253726 (Jacarandic acid)

3D-SDF for HMDB0253726 (Jacarandic acid)

PDB for HMDB0253726 (Jacarandic acid)

3D PDB for HMDB0253726 (Jacarandic acid)

SMILES for HMDB0253726 (Jacarandic acid)

INCHI for HMDB0253726 (Jacarandic acid)

Structure for HMDB0253726 (Jacarandic acid)

3D Structure for HMDB0253726 (Jacarandic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra