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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:54:19 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039441

Secondary Accession Numbers

HMDB39441

Metabolite Identification

Common Name

ent-1(10)-Halimene-15,19-dioic acid

Description

ent-1(10)-Halimene-15,19-dioic acid belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring . Based on a literature review a small amount of articles have been published on ent-1(10)-Halimene-15,19-dioic acid.

Structure

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

HMDB0039441
     RDKit          3D
ent-1(10)-Halimene-15,19-dioic acid
 56 57  0  0  0  0  0  0  0  0999 V2000
    4.2564   -1.0563   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.0183    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.3614    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -0.4070   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.7551   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.6259   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    0.0211    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.7217    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.4984    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.9346    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.8612    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.7590   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.2341   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    2.4162   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    3.3493    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.1043   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.5441   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -2.5392   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -2.2028   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -2.5377    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    1.3863    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    1.6523   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    0.8335   -0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    2.7501    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.8305   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.2529   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -2.0098   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -0.0376    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.5031    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -1.3009    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    0.6135   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.0640   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.4328   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.1926   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.0775   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.7562    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    2.5515    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.3207    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    0.0059    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    1.7009    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.2327   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.9844   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.5909   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    4.2729    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.2301   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -1.7306    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.6529   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -3.0290   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -3.4364    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -2.8201   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -2.8220    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -3.4354    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.6907    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.5756   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    2.1409    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    3.6704   -0.1471 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
  5  7  1  0
  7  8  2  0
  8  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
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19  5  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END


  Mrv0541 05061311092D          

 24 25  0  0  0  0            999 V2000
    2.6737    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039441

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
RGUIVLSKJWVPDX-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.923366679780834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.659178248

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.149153394444413

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530471744739082

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
93.88419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039441
     RDKit          3D
ent-1(10)-Halimene-15,19-dioic acid
 56 57  0  0  0  0  0  0  0  0999 V2000
    4.2564   -1.0563   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.0183    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.3614    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -0.4070   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.7551   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.6259   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    0.0211    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.7217    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.4984    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.9346    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.8612    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.7590   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.2341   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    2.4162   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    3.3493    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.1043   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.5441   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -2.5392   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -2.2028   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -2.5377    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    1.3863    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    1.6523   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    0.8335   -0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    2.7501    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.8305   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.2529   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -2.0098   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -0.0376    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.5031    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -1.3009    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    0.6135   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.0640   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.4328   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.1926   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.0775   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.7562    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    2.5515    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.3207    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    0.0059    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    1.7009    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.2327   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.9844   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.5909   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    4.2729    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.2301   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -1.7306    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.6529   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -3.0290   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -3.4364    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -2.8201   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -2.8220    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -3.4354    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.6907    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.5756   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    2.1409    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    3.6704   -0.1471 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
  5  7  1  0
  7  8  2  0
  8  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
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19  5  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.991   5.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.517   3.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.463   4.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.109  -1.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.486   0.628   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.496   1.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.053   1.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.063  -0.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.657   2.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.960  -0.819   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.325   2.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.527   2.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.980   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.453   0.093   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.658   3.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.970  -2.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.990   2.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.443  -1.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.992   2.720   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.658   5.030   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.980  -3.714   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.486  -2.801   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    6   10                                                       
CONECT    6    5   15                                                       
CONECT    7    8   14                                                       
CONECT    8    7   16                                                       
CONECT    9   11   13                                                       
CONECT   10    5   20                                                       
CONECT   11    9   19                                                       
CONECT   12   13   17                                                       
CONECT   13    1    9   12                                                  
CONECT   14    2    7   19                                                  
CONECT   15    6   16   19                                                  
CONECT   16    8   15   20                                                  
CONECT   17   12   21   22                                                  
CONECT   18   20   23   24                                                  
CONECT   19    3   11   14   15                                             
CONECT   20    4   10   16   18                                             
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039441
HETATM    1  C1  UNL     1       4.256  -1.056  -0.395  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.774  -0.018   0.548  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.333  -0.361   1.025  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.516  -0.407  -0.173  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.127  -0.755  -0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.145  -0.626  -1.818  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.947   0.021   0.368  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.886   0.722   1.458  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.986   1.498   2.104  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.336   0.935   1.679  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.239   0.861   0.171  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.587   0.759  -0.498  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.721   2.234  -0.217  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.644   2.416  -0.805  1.00  0.00           O  
HETATM   15  O2  UNL     1      -3.495   3.349   0.103  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.263  -0.104  -0.353  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.687  -1.544  -0.400  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.606  -2.539  -0.509  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.246  -2.203  -0.011  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.177  -2.538   1.454  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.878   1.386   0.043  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.331   1.652  -0.235  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.963   0.834  -0.936  1.00  0.00           O  
HETATM   24  O4  UNL     1       5.975   2.750   0.253  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.083  -0.831  -1.450  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.345  -1.253  -0.247  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.699  -2.010  -0.149  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.435  -0.038   1.475  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.183   0.503   1.739  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.465  -1.301   1.596  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.646   0.614  -0.691  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.107  -1.064  -0.910  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.225   0.433  -2.109  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.992  -1.193  -2.150  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.783  -1.077  -2.297  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.044   0.756   1.979  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.857   2.552   1.836  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.914   1.321   3.196  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.595   0.006   2.175  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.093   1.701   1.923  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.032  -0.233  -0.465  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.394   0.984  -1.586  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.244   1.591  -0.152  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.129   4.273   0.021  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.080   0.230  -1.426  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.359  -1.731   0.491  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.360  -1.653  -1.280  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.534  -3.029  -1.531  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.951  -3.436   0.106  1.00  0.00           H  
HETATM   50  H26 UNL     1       0.498  -2.820  -0.572  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.196  -2.822   1.856  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.452  -3.435   1.627  1.00  0.00           H  
HETATM   53  H29 UNL     1       0.147  -1.691   2.082  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.377   1.576  -0.929  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.521   2.141   0.743  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.980   3.670  -0.147  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   21   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    7   19
CONECT    6   33   34   35
CONECT    7    8    8   16
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   13   16
CONECT   12   41   42   43
CONECT   13   14   14   15
CONECT   15   44
CONECT   16   17   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50
CONECT   20   51   52   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0039441
     RDKit          3D
ent-1(10)-Halimene-15,19-dioic acid
 56 57  0  0  0  0  0  0  0  0999 V2000
    4.2564   -1.0563   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.0183    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.3614    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -0.4070   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.7551   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.6259   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    0.0211    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.7217    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.4984    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.9346    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.8612    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.7590   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.2341   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    2.4162   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    3.3493    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.1043   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.5441   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -2.5392   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -2.2028   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -2.5377    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    1.3863    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    1.6523   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    0.8335   -0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    2.7501    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.8305   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.2529   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -2.0098   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -0.0376    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.5031    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -1.3009    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    0.6135   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.0640   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.4328   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.1926   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.0775   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.7562    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    2.5515    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.3207    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    0.0059    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    1.7009    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.2327   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.9844   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.5909   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    4.2729    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.2301   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -1.7306    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.6529   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -3.0290   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -3.4364    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -2.8201   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -2.8220    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -3.4354    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.6907    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.5756   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    2.1409    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    3.6704   -0.1471 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
  5  7  1  0
  7  8  2  0
  8  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
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19  5  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ent-1(10)-Halimene-15,19-dioate	Generator
5-(4-Carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)

InChI Key

RGUIVLSKJWVPDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Carbocyclic fatty acids

Alternative Parents

Substituents

Carbocyclic fatty acid
Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0039441)

Cellular substructure

Extracellular (HMDB: HMDB0039441)
Membrane (HMDB: HMDB0039441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039441)

Source

Endogenous

Endogenous (HMDB: HMDB0039441)

Plant

Plant (HMDB: HMDB0039441)

Animal

Animal (HMDB: HMDB0039441)

Exogenous

Food

Food (HMDB: HMDB0039441)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039441)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039441)

Cellular process

Cell signaling (HMDB: HMDB0039441)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039441)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039441)

Nutrient

Nutrient (HMDB: HMDB0039441)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039441)

Emulsifier (HMDB: HMDB0039441)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.99	ALOGPS
logP	4.66	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.88 m³·mol⁻¹	ChemAxon
Polarizability	37.92 Å³	ChemAxon
Number of Rings	2	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]+	180.839	31661259
DarkChem	[M-H]-	173.74	31661259
DeepCCS	[M+H]+	183.314	30932474
DeepCCS	[M-H]-	180.956	30932474
DeepCCS	[M-2H]-	213.842	30932474
DeepCCS	[M+Na]+	189.407	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ent-1(10)-Halimene-15,19-dioic acid	CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O	3652.3	Standard polar	33892256
ent-1(10)-Halimene-15,19-dioic acid	CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O	2371.4	Standard non polar	33892256
ent-1(10)-Halimene-15,19-dioic acid	CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O	2597.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-1(10)-Halimene-15,19-dioic acid,1TMS,isomer #1	CC(CCC1(C)C2=CCCC(C)(C(=O)O[Si](C)(C)C)C2CCC1C)CC(=O)O	2639.7	Semi standard non polar	33892256
ent-1(10)-Halimene-15,19-dioic acid,1TMS,isomer #2	CC(CCC1(C)C2=CCCC(C)(C(=O)O)C2CCC1C)CC(=O)O[Si](C)(C)C	2696.7	Semi standard non polar	33892256
ent-1(10)-Halimene-15,19-dioic acid,2TMS,isomer #1	CC(CCC1(C)C2=CCCC(C)(C(=O)O[Si](C)(C)C)C2CCC1C)CC(=O)O[Si](C)(C)C	2607.3	Semi standard non polar	33892256
ent-1(10)-Halimene-15,19-dioic acid,1TBDMS,isomer #1	CC(CCC1(C)C2=CCCC(C)(C(=O)O[Si](C)(C)C(C)(C)C)C2CCC1C)CC(=O)O	2892.4	Semi standard non polar	33892256
ent-1(10)-Halimene-15,19-dioic acid,1TBDMS,isomer #2	CC(CCC1(C)C2=CCCC(C)(C(=O)O)C2CCC1C)CC(=O)O[Si](C)(C)C(C)(C)C	2941.9	Semi standard non polar	33892256
ent-1(10)-Halimene-15,19-dioic acid,2TBDMS,isomer #1	CC(CCC1(C)C2=CCCC(C)(C(=O)O[Si](C)(C)C(C)(C)C)C2CCC1C)CC(=O)O[Si](C)(C)C(C)(C)C	3082.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0072-2193000000-f955abf047af0cabac22	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01dl-5139600000-51d68b0a04de825a699b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-1(10)-Halimene-15,19-dioic 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-1(10)-Halimene-15,19-dioic acid 10V, Positive-QTOF	splash10-00ku-0079000000-1a43a6831cd2c2701257	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 20V, Positive-QTOF	splash10-002f-1191000000-a774de6eb5c5b9f581d2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 40V, Positive-QTOF	splash10-0fav-5971000000-5d9a7a57c035a0445f16	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 10V, Negative-QTOF	splash10-000l-0098000000-3e2b960e7d232816d257	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 20V, Negative-QTOF	splash10-000g-0093000000-8268ba03332407a585b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 40V, Negative-QTOF	splash10-0a6s-6092000000-e9dfabe369246c9fd3c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 10V, Negative-QTOF	splash10-00kr-0029000000-2ae28b39161316230345	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 20V, Negative-QTOF	splash10-000f-0094000000-1dd2103e06c470ffbd4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 40V, Negative-QTOF	splash10-01di-1091000000-c22194f62be06351cb87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 10V, Positive-QTOF	splash10-00g0-0591000000-0f903d0fea309d3d8979	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 20V, Positive-QTOF	splash10-00di-1290000000-0e88b9f6a2f31f8879d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-1(10)-Halimene-15,19-dioic acid 40V, Positive-QTOF	splash10-05tf-9440000000-b70c12bbb2c75b61d745	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

FDB019037

KNApSAcK ID

Not Available

Chemspider ID

35014799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752648

PDB ID

Not Available

ChEBI ID

175296

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-1(10)-Halimene-15,19-dioic acid (HMDB0039441)

MOL for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

3D MOL for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

3D SDF for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

3D-SDF for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

PDB for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

3D PDB for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

SMILES for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

INCHI for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

Structure for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

3D Structure for HMDB0039441 (ent-1(10)-Halimene-15,19-dioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra