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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:54 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040635

Secondary Accession Numbers

HMDB40635

Metabolite Identification

Common Name

Piperochromenoic acid

Description

Piperochromenoic acid, also known as piperochromenoate, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Piperochromenoic acid.

Structure

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

HMDB0040635
     RDKit          3D
Piperochromenoic acid
 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.8813    1.2876   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471    1.3506   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    1.7517   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    1.0325   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    0.6378    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -0.7293    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.1003    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.1539   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.4448    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -1.8256    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.9366    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -1.3878    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -2.8422    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -1.4527   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.7800   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.0911   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    0.7912   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.6019   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    2.3624   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.2663   -2.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    3.1742   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    1.6876    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140    0.9849    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    0.1532    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.5547    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832    0.2445    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    2.0259    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205    1.4548   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    2.8552   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    1.2772   -3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.3765   -2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    1.1141   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    0.7664    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    1.3472    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.9695    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -1.4406    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.0811   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.1549   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -0.2279   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.4173    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.9626   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.8473    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    0.1251    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.0570    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.5129    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -3.1264    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -2.9585    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.0978   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -0.8589   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    0.6803   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    2.8175   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    2.3274    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.0421    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 12  1  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END


  Mrv0541 02241216322D          

 25 26  0  0  0  0            999 V2000
   -3.9291   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040635

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-13-22(4)14-12-18-15-19(21(23)24)10-11-20(18)25-22/h7,9-12,14-15H,5-6,8,13H2,1-4H3,(H,23,24)/b17-9+

> <INCHI_KEY>
MSDAWPKHHPLFBC-RQZCQDPDSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.4559

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97652748575034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylic acid

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.928834406

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.298495309048542

> <JCHEM_PKA_STRONGEST_BASIC>
-4.926167536804683

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
105.23580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methylchromene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040635
     RDKit          3D
Piperochromenoic acid
 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.8813    1.2876   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471    1.3506   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    1.7517   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    1.0325   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    0.6378    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -0.7293    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.1003    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.1539   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.4448    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -1.8256    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.9366    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -1.3878    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -2.8422    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -1.4527   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.7800   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.0911   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    0.7912   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.6019   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    2.3624   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.2663   -2.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    3.1742   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    1.6876    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140    0.9849    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    0.1532    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.5547    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832    0.2445    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    2.0259    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205    1.4548   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    2.8552   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    1.2772   -3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.3765   -2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    1.1141   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    0.7664    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    1.3472    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.9695    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -1.4406    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.0811   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.1549   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -0.2279   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.4173    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.9626   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.8473    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    0.1251    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.0570    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.5129    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -3.1264    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -2.9585    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.0978   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -0.8589   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    0.6803   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    2.8175   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    2.3274    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.0421    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 12  1  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.334  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.334  -1.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.000  -2.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.668  -1.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.668  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.000   0.768   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.334  -2.314   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.003  -1.542   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.003  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.334   0.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.669   0.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.006  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -8.669   2.314   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.668  -2.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.666  -1.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.000  -2.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334  -1.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.668  -2.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.003  -1.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.337  -2.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.671  -1.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.006  -2.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.666  -0.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.334  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.671  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   14   23                                             
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21                                                            
CONECT   23    8                                                            
CONECT   24   17                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0040635
HETATM    1  C1  UNL     1      -6.881   1.288  -0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.747   1.351  -0.958  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.986   1.752  -2.366  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.527   1.033  -0.479  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.319   0.638   0.925  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.827  -0.729   1.179  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.523  -1.100   0.596  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.296  -1.154  -0.870  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.486  -1.445   1.393  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.158  -1.826   0.904  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.931  -0.937   1.409  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.285  -1.388   0.876  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.515  -2.842   1.362  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.346  -1.453  -0.573  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.225  -0.780  -1.278  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.220   0.091  -0.677  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.133   0.791  -1.428  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.052   1.602  -0.807  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.041   2.362  -1.591  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.039   2.266  -2.836  1.00  0.00           O  
HETATM   21  O2  UNL     1       7.961   3.174  -0.966  1.00  0.00           O  
HETATM   22  C20 UNL     1       6.029   1.688   0.572  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.114   0.985   1.316  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.167   0.153   0.716  1.00  0.00           C  
HETATM   25  O3  UNL     1       3.249  -0.555   1.430  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.983   0.245   0.411  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.782   2.026   0.818  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.821   1.455  -0.563  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.897   2.855  -2.447  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.206   1.277  -3.029  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.957   1.376  -2.752  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.736   1.114  -1.218  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.315   0.766   1.449  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.586   1.347   1.386  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.865  -0.969   2.262  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.581  -1.441   0.720  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.769  -2.081  -1.195  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.287  -1.155  -1.420  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.777  -0.228  -1.171  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.724  -1.417   2.473  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.084  -1.963  -0.169  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.052  -2.847   1.345  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.806   0.125   1.192  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.984  -1.057   2.517  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.884  -3.513   0.739  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.567  -3.126   1.151  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.219  -2.959   2.408  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.635  -2.098  -1.153  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.232  -0.859  -2.365  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.098   0.680  -2.503  1.00  0.00           H  
HETATM   51  H26 UNL     1       8.498   2.818  -0.184  1.00  0.00           H  
HETATM   52  H27 UNL     1       6.756   2.327   1.051  1.00  0.00           H  
HETATM   53  H28 UNL     1       5.082   1.042   2.409  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   14   25
CONECT   13   45   46   47
CONECT   14   15   15   48
CONECT   15   16   49
CONECT   16   17   17   24
CONECT   17   18   50
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   51
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25
END

HMDB0040635
     RDKit          3D
Piperochromenoic acid
 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.8813    1.2876   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471    1.3506   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    1.7517   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    1.0325   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    0.6378    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -0.7293    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.1003    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.1539   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.4448    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -1.8256    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.9366    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -1.3878    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -2.8422    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -1.4527   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.7800   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.0911   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    0.7912   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.6019   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    2.3624   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.2663   -2.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    3.1742   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    1.6876    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140    0.9849    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    0.1532    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.5547    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832    0.2445    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    2.0259    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205    1.4548   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    2.8552   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    1.2772   -3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.3765   -2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    1.1141   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    0.7664    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    1.3472    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.9695    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -1.4406    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.0811   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.1549   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -0.2279   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.4173    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.9626   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.8473    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    0.1251    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.0570    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.5129    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -3.1264    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -2.9585    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.0978   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -0.8589   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    0.6803   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    2.8175   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555    2.3274    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.0421    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 12  1  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Piperochromenoate	Generator
2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid, 9ci	HMDB
2-[(3E)-4,8-Dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylate	Generator

Chemical Formula

C₂₂H₂₈O₃

Average Molecular Weight

340.4559

Monoisotopic Molecular Weight

340.203844762

IUPAC Name

2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylic acid

Traditional Name

2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methylchromene-6-carboxylic acid

CAS Registry Number

110979-01-6

SMILES

CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O

InChI Identifier

InChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-13-22(4)14-12-18-15-19(21(23)24)10-11-20(18)25-22/h7,9-12,14-15H,5-6,8,13H2,1-4H3,(H,23,24)/b17-9+

InChI Key

MSDAWPKHHPLFBC-RQZCQDPDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Alkyl aryl ether
Benzenoid
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040635)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040635)

Source

Endogenous

Endogenous (HMDB: HMDB0040635)

Plant

Plant (HMDB: HMDB0040635)

Animal

Animal (HMDB: HMDB0040635)

Exogenous

Food

Food (HMDB: HMDB0040635)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040635)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040635)

Cellular process

Cell signaling (HMDB: HMDB0040635)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040635)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040635)

Nutrient

Nutrient (HMDB: HMDB0040635)

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	0.0008 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	0.0016 g/L	ALOGPS
logP	6.27	ALOGPS
logP	5.93	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.24 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	186.178	31661259
DarkChem	[M-H]-	183.126	31661259
DeepCCS	[M+H]+	184.747	30932474
DeepCCS	[M-H]-	182.381	30932474
DeepCCS	[M-2H]-	215.949	30932474
DeepCCS	[M+Na]+	191.587	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperochromenoic acid	CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O	3769.9	Standard polar	33892256
Piperochromenoic acid	CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O	2590.4	Standard non polar	33892256
Piperochromenoic acid	CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O	2700.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piperochromenoic acid,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CCC1(C)C=CC2=CC(C(=O)O[Si](C)(C)C)=CC=C2O1	2681.6	Semi standard non polar	33892256
Piperochromenoic acid,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CCC1(C)C=CC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O1	2950.6	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 - Piperochromenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-5924000000-f1813348228a5dc931b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperochromenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-02ft-7659000000-af62c1491bb30b44c464	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperochromenoic 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 - Piperochromenoic acid 10V, Positive-QTOF	splash10-006y-0449000000-a9357e4604a23c5e6b1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 20V, Positive-QTOF	splash10-0pis-2911000000-1477a98b8b68ee1146a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 40V, Positive-QTOF	splash10-0aor-8920000000-241ad46f7a38884be4c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 10V, Negative-QTOF	splash10-000i-0039000000-cfc8a48f55d09a7a1448	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 20V, Negative-QTOF	splash10-000b-0297000000-6e6e6acf0f535f322cf6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 40V, Negative-QTOF	splash10-00n3-2972000000-7a93953dd8388f0ba905	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 10V, Negative-QTOF	splash10-000i-0009000000-0b542547fa4ff7747c31	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 20V, Negative-QTOF	splash10-000i-0329000000-39536949665b73f6f34b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 40V, Negative-QTOF	splash10-00n1-1932000000-693c43f9094464d5f78b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 10V, Positive-QTOF	splash10-052f-1194000000-9ec05ce5c76206a43af2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 20V, Positive-QTOF	splash10-0f9t-6390000000-0d7014b4003245984130	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperochromenoic acid 40V, Positive-QTOF	splash10-05rc-5900000000-ea62a4075c503bb301e3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020426

KNApSAcK ID

C00056454

Chemspider ID

35014987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13845938

PDB ID

Not Available

ChEBI ID

174592

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884941

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 Piperochromenoic acid (HMDB0040635)

MOL for HMDB0040635 (Piperochromenoic acid)

3D MOL for HMDB0040635 (Piperochromenoic acid)

3D SDF for HMDB0040635 (Piperochromenoic acid)

3D-SDF for HMDB0040635 (Piperochromenoic acid)

PDB for HMDB0040635 (Piperochromenoic acid)

3D PDB for HMDB0040635 (Piperochromenoic acid)

SMILES for HMDB0040635 (Piperochromenoic acid)

INCHI for HMDB0040635 (Piperochromenoic acid)

Structure for HMDB0040635 (Piperochromenoic acid)

3D Structure for HMDB0040635 (Piperochromenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra