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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:20 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036828

Secondary Accession Numbers

HMDB36828

Metabolite Identification

Common Name

Dehydropinifolic acid

Description

Dehydropinifolic acid, also known as dehydropinifolate, 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 Dehydropinifolic acid.

Structure

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

HMDB0036828
     RDKit          3D
Dehydropinifolic acid
 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.0462    2.9138    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.0540   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    2.3294   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.9154   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.0339    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.0431    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -1.6482   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.4259    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -0.8845    3.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    0.6336    1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -2.1201    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -1.5771    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -0.8103    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.4034   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.5336   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    0.8728   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.7884   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.9461   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.7329   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.7033   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.1802   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -1.1831    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.2927    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -2.0944    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    3.7572    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.8403    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    2.8493    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    2.8475   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    0.9415   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.5203   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.7098    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -1.0566   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -2.7275   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -1.5980    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    0.5586    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.9617    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.5508    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.4654    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.0043    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.4414    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    0.0487    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.1120   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.9222   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.3272   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.8009   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    1.5194   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -0.1976   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.4099    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    2.0819   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.9807   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.1726   -3.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    2.6371   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -0.1829   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -2.8552   -0.6370 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16  2  1  0
 14  5  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 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
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  0
M  END


  Mrv0541 02241220062D          

 24 25  0  0  0  0            999 V2000
    2.1116    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036828

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-

> <INCHI_KEY>
QYCOHMYDSOZCQD-SEYXRHQNSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02183134417137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.671277583333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.175528929748271

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5724332023814025

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
93.63839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036828
     RDKit          3D
Dehydropinifolic acid
 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.0462    2.9138    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.0540   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    2.3294   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.9154   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.0339    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.0431    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -1.6482   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.4259    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -0.8845    3.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    0.6336    1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -2.1201    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -1.5771    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -0.8103    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.4034   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.5336   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    0.8728   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.7884   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.9461   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.7329   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.7033   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.1802   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -1.1831    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.2927    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -2.0944    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    3.7572    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.8403    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    2.8493    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    2.8475   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    0.9415   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.5203   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.7098    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -1.0566   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -2.7275   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -1.5980    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    0.5586    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.9617    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.5508    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.4654    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.0043    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.4414    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    0.0487    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.1120   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.9222   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.3272   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.8009   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    1.5194   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -0.1976   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.4099    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    2.0819   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.9807   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.1726   -3.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    2.6371   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -0.1829   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -2.8552   -0.6370 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16  2  1  0
 14  5  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 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
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  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       3.942   4.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.600   5.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.292   4.350   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.072   5.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.292   2.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.072   2.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.072   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.236  -0.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.559   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.236  -1.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.100  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.436  -1.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.436  -0.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.436   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.770   0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.098  -0.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.098  -1.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.770  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.780  -3.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.757  -3.691   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.231  -5.137   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.942   2.790   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.273  -3.421   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.273   5.101   0.000  0.00  0.00           O+0
CONECT    1    2   22   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13    7   12   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   12   17   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23   20                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0036828
HETATM    1  C1  UNL     1      -0.046   2.914   0.751  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.517   2.054  -0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.978   2.329  -0.495  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.570   0.915  -0.607  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.892   0.034   0.409  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.766  -1.043   0.945  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.713  -1.648  -0.021  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.591  -0.426   2.042  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.509  -0.885   3.209  1.00  0.00           O  
HETATM   10  O2  UNL     1      -4.445   0.634   1.830  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.888  -2.120   1.548  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.625  -1.577   2.152  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.234  -0.810   1.171  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.518  -0.403  -0.052  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.522  -1.534  -1.031  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.057   0.873  -0.714  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.438   0.788  -1.143  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.597   0.946  -0.248  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.811   0.733  -1.115  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.974   1.703  -2.267  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.702  -0.180  -0.972  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.717  -1.183   0.043  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.859  -1.293   0.916  1.00  0.00           O  
HETATM   24  O4  UNL     1       5.780  -2.094   0.039  1.00  0.00           O  
HETATM   25  H1  UNL     1      -0.619   3.757   1.143  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.952   2.840   1.134  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.508   2.849   0.305  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.931   2.848  -1.453  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.655   0.941  -0.345  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.518   0.520  -1.638  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.664   0.710   1.289  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.762  -1.057  -0.976  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.543  -2.728  -0.215  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.741  -1.598   0.387  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.330   0.559   1.331  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.683  -2.962   0.890  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.464  -2.551   2.417  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.042  -2.465   2.501  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.824  -1.004   3.092  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.115  -1.441   0.941  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.619   0.049   1.760  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.212  -1.112  -2.035  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.543  -1.922  -1.242  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.213  -2.327  -0.818  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.525   0.801  -1.730  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.654   1.519  -2.000  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.548  -0.198  -1.714  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.669   0.410   0.661  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.708   2.082  -0.047  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.066   1.981  -2.329  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.646   1.173  -3.179  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.432   2.637  -2.082  1.00  0.00           H  
HETATM   53  H29 UNL     1       5.533  -0.183  -1.711  1.00  0.00           H  
HETATM   54  H30 UNL     1       5.821  -2.855  -0.637  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   16
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   14   31
CONECT    6    7    8   11
CONECT    7   32   33   34
CONECT    8    9    9   10
CONECT   10   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   16
CONECT   15   42   43   44
CONECT   16   17   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   21   21
CONECT   20   50   51   52
CONECT   21   22   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0036828
     RDKit          3D
Dehydropinifolic acid
 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.0462    2.9138    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.0540   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    2.3294   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.9154   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.0339    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.0431    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -1.6482   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.4259    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -0.8845    3.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    0.6336    1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -2.1201    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -1.5771    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -0.8103    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.4034   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.5336   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    0.8728   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.7884   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.9461   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.7329   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.7033   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.1802   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -1.1831    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.2927    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -2.0944    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    3.7572    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.8403    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    2.8493    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    2.8475   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    0.9415   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.5203   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.7098    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -1.0566   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -2.7275   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -1.5980    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    0.5586    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.9617    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.5508    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.4654    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.0043    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.4414    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    0.0487    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.1120   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.9222   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.3272   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.8009   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    1.5194   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -0.1976   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.4099    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    2.0819   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.9807   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.1726   -3.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    2.6371   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -0.1829   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -2.8552   -0.6370 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16  2  1  0
 14  5  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 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
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dehydropinifolate	Generator
8(17),13-Labdadien-15,18-dioic acid	HMDB
8(17),13-Labdadiene-15,18-dioic acid	HMDB
5-[(3Z)-4-Carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

IUPAC Name

5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

CAS Registry Number

33123-07-8

SMILES

C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O

InChI Identifier

InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-

InChI Key

QYCOHMYDSOZCQD-SEYXRHQNSA-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

Labdane diterpenoid
Diterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036828)
Cell membrane (HMDB: HMDB0036828)

Cellular substructure

Extracellular (HMDB: HMDB0036828)
Membrane (HMDB: HMDB0036828)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036828)

Source

Endogenous

Endogenous (HMDB: HMDB0036828)

Animal

Animal (HMDB: HMDB0036828)

Exogenous

Food

Food (HMDB: HMDB0036828)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036828)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036828)

Cellular process

Cell signaling (HMDB: HMDB0036828)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036828)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036828)

Nutrient

Nutrient (HMDB: HMDB0036828)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036828)

Emulsifier (HMDB: HMDB0036828)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.32 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.88	ALOGPS
logP	4.67	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.57	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	5	ChemAxon
Refractivity	93.64 m³·mol⁻¹	ChemAxon
Polarizability	37.02 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]+	180.541	31661259
DarkChem	[M-H]-	173.871	31661259
DeepCCS	[M+H]+	190.625	30932474
DeepCCS	[M-H]-	188.267	30932474
DeepCCS	[M-2H]-	221.699	30932474
DeepCCS	[M+Na]+	197.505	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	187.2	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydropinifolic acid	C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O	3861.8	Standard polar	33892256
Dehydropinifolic acid	C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O	2397.3	Standard non polar	33892256
Dehydropinifolic acid	C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O	2691.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydropinifolic acid,1TMS,isomer #1	C=C1CCC2C(C)(C(=O)O[Si](C)(C)C)CCCC2(C)C1CC/C(C)=C\C(=O)O	2708.3	Semi standard non polar	33892256
Dehydropinifolic acid,1TMS,isomer #2	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\C(=O)O[Si](C)(C)C	2738.5	Semi standard non polar	33892256
Dehydropinifolic acid,2TMS,isomer #1	C=C1CCC2C(C)(C(=O)O[Si](C)(C)C)CCCC2(C)C1CC/C(C)=C\C(=O)O[Si](C)(C)C	2697.1	Semi standard non polar	33892256
Dehydropinifolic acid,1TBDMS,isomer #1	C=C1CCC2C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC2(C)C1CC/C(C)=C\C(=O)O	2954.4	Semi standard non polar	33892256
Dehydropinifolic acid,1TBDMS,isomer #2	C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\C(=O)O[Si](C)(C)C(C)(C)C	2962.5	Semi standard non polar	33892256
Dehydropinifolic acid,2TBDMS,isomer #1	C=C1CCC2C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC2(C)C1CC/C(C)=C\C(=O)O[Si](C)(C)C(C)(C)C	3155.6	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 - Dehydropinifolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-2293000000-145dcb5b4c3c87e10356	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydropinifolic acid GC-MS (2 TMS) - 70eV, Positive	splash10-03di-5288900000-2432a8fab956b5d7b1d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydropinifolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydropinifolic 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 - Dehydropinifolic acid 10V, Positive-QTOF	splash10-00kr-0096000000-5dcde576ef0a2a920ef3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 20V, Positive-QTOF	splash10-00g0-0090000000-3241046035132aab114f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 40V, Positive-QTOF	splash10-000f-5972000000-992fdc75e928ab72b191	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 10V, Negative-QTOF	splash10-001r-0098000000-1e9d9969dcfe50bdbea8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 20V, Negative-QTOF	splash10-0019-0093000000-1535f2db705adcdc3f1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 40V, Negative-QTOF	splash10-00xv-2091000000-c88d791ec6ef7fe1cd66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 10V, Negative-QTOF	splash10-000i-0091000000-cbb5c6914849c88c5608	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 20V, Negative-QTOF	splash10-000i-1091000000-7fd4454cd742ea21a3ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 40V, Negative-QTOF	splash10-000w-3091000000-872dcbe11546429dbbcd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 10V, Positive-QTOF	splash10-000i-0193000000-f218c5ce661dd8ca64e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 20V, Positive-QTOF	splash10-000i-1960000000-46cb64c934a1fe2ad499	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydropinifolic acid 40V, Positive-QTOF	splash10-066r-9530000000-ab782c40c921566340b0	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

FDB015777

KNApSAcK ID

C00022522

Chemspider ID

11466995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22568711

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857401

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 Dehydropinifolic acid (HMDB0036828)

MOL for HMDB0036828 (Dehydropinifolic acid)

3D MOL for HMDB0036828 (Dehydropinifolic acid)

3D SDF for HMDB0036828 (Dehydropinifolic acid)

3D-SDF for HMDB0036828 (Dehydropinifolic acid)

PDB for HMDB0036828 (Dehydropinifolic acid)

3D PDB for HMDB0036828 (Dehydropinifolic acid)

SMILES for HMDB0036828 (Dehydropinifolic acid)

INCHI for HMDB0036828 (Dehydropinifolic acid)

Structure for HMDB0036828 (Dehydropinifolic acid)

3D Structure for HMDB0036828 (Dehydropinifolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra