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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:35 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029625

Secondary Accession Numbers

HMDB29625

Metabolite Identification

Common Name

3-O-Protocatechuoylceanothic acid

Description

3-O-Protocatechuoylceanothic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-O-Protocatechuoylceanothic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241207462D          

 45 50  0  0  0  0            999 V2000
    1.1164   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -2.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  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 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

HMDB0029625
     RDKit          3D
3-O-Protocatechuoylceanothic acid
 95100  0  0  0  0  0  0  0  0999 V2000
   -6.4692    1.4790   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.2745   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.1830   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -0.5672   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -1.9648   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -2.7368    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -2.1731    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -3.2103   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -2.8653   -1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -4.5051   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.1763    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -1.1473    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    0.2257    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9488    1.4787   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.8831   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.5456   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.3717   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.8475   -3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3593   -2.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    1.1276   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.1615   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.2913   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    1.3487   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733   -0.7142   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -0.5120   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -1.4424   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -2.6307   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -3.5756   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0172    1.5720    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.6468    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0183   -0.8941   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4208    0.5032   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2327    0.5967    2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    1.0336    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    3.4993    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    3.5342    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    2.9416    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.1521    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    2.9580    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 45 95  1  0
M  END


  Mrv0541 02241207462D          

 45 50  0  0  0  0            999 V2000
    1.1164   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1474    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8219   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8717   -1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4122    0.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -2.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3482   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4122   -1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029625

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)

> <INCHI_KEY>
FGJNOXMHWXEMHU-UHFFFAOYSA-N

> <FORMULA>
C37H50O8

> <MOLECULAR_WEIGHT>
622.7881

> <EXACT_MASS>
622.350568576

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.59372413205324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
7.461991593666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.771732222655676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9517545617116876

> <JCHEM_PKA_STRONGEST_BASIC>
-5.841573312273437

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
167.89419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029625
     RDKit          3D
3-O-Protocatechuoylceanothic acid
 95100  0  0  0  0  0  0  0  0999 V2000
   -6.4692    1.4790   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.2745   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.1830   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -0.5672   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -1.9648   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -2.7368    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -2.1731    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -3.2103   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -2.8653   -1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -4.5051   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.1763    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -1.1473    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    0.2257    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.6671    2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    0.2760   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.6187   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.6009   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.9981   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.4787   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.8831   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.5456   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.3717   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.8475   -3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3593   -2.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    1.1276   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.1615   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.2913   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    1.3487   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733   -0.7142   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -0.5120   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -1.4424   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -2.6307   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -3.5756   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2477   -4.0308    0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.9024   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    1.5720    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.6468    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    2.9526    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7770    1.9233    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.0090    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8761    2.5742    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -0.8941   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3232   -1.1950   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9612   -2.4136   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5179    0.1521    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    2.9580    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0282   -0.0047    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8501    2.6739    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -1.1432   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 24 74  1  0
 25 75  1  0
 30 76  1  0
 31 77  1  0
 33 78  1  0
 35 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  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       2.084  -0.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.084   1.088   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.421   1.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.761   1.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.086   1.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.419   3.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.952   3.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.570   2.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.428   1.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.428  -0.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.086  -1.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.761  -0.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.761  -2.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.875   5.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.393   4.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.886   4.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.590   0.316   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.749  -1.224   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.749  -2.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.084  -3.521   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.401  -2.757   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.421  -1.224   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.108  -4.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.729  -3.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.063  -3.994   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.700   1.024   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.189   0.731   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.177   1.894   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.729  -0.734   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.627  -1.974   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.167  -1.974   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.103   1.294   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.827   0.434   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.981  -1.098   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.937  -3.306   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.167  -4.635   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.483  -3.306   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.250  -4.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.800  -4.635   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.575  -3.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.800  -1.945   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.250  -1.974   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.575  -5.957   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.103  -3.288   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.191  -2.559   0.000  0.00  0.00           C+0
CONECT    1    2   18   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8   10   33                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   22                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    1   17   19   29                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    1   12   21   45                                             
CONECT   23   24                                                            
CONECT   24   19   23   25   30                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   18   27   30                                                  
CONECT   30   24   29   31                                                  
CONECT   31   30   35                                                       
CONECT   32   33                                                            
CONECT   33    9   32   34                                                  
CONECT   34   33                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   37   41                                                       
CONECT   43   39                                                            
CONECT   44   40                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0029625
HETATM    1  C1  UNL     1      -6.469   1.479  -1.342  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.961   0.274  -1.621  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.850  -0.183  -3.030  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.522  -0.567  -0.486  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.100  -1.965  -0.573  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.185  -2.737   0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.781  -2.173   0.081  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.159  -3.210  -0.821  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.808  -2.865  -1.974  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.973  -4.505  -0.409  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.062  -2.176   1.362  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.985  -1.147   1.445  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.438   0.226   1.017  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.414   0.667   2.122  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.169   0.276  -0.272  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.362   0.619  -1.496  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.271   1.601  -1.270  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.429   0.998  -0.146  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.949   1.479  -0.172  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.123   2.883  -0.686  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.955   0.546  -0.865  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.792   0.372  -2.281  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.571   0.847  -3.161  1.00  0.00           O  
HETATM   24  O4  UNL     1       0.724  -0.359  -2.785  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.267   1.128  -0.402  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.296   0.162  -0.353  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.516   0.291  -0.956  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.735   1.349  -1.600  1.00  0.00           O  
HETATM   29  C23 UNL     1       6.573  -0.714  -0.900  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.780  -0.512  -1.533  1.00  0.00           C  
HETATM   31  C25 UNL     1       8.802  -1.442  -1.501  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.649  -2.631  -0.820  1.00  0.00           C  
HETATM   33  O7  UNL     1       9.670  -3.576  -0.780  1.00  0.00           O  
HETATM   34  C27 UNL     1       7.447  -2.849  -0.180  1.00  0.00           C  
HETATM   35  O8  UNL     1       7.248  -4.031   0.517  1.00  0.00           O  
HETATM   36  C28 UNL     1       6.419  -1.902  -0.218  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.017   1.572   1.050  1.00  0.00           C  
HETATM   38  C30 UNL     1       3.776   0.647   2.018  1.00  0.00           C  
HETATM   39  C31 UNL     1       3.485   2.953   1.321  1.00  0.00           C  
HETATM   40  C32 UNL     1       1.584   1.279   1.214  1.00  0.00           C  
HETATM   41  C33 UNL     1       0.777   1.923   2.231  1.00  0.00           C  
HETATM   42  C34 UNL     1      -0.469   1.009   2.346  1.00  0.00           C  
HETATM   43  C35 UNL     1      -1.265   1.184   1.081  1.00  0.00           C  
HETATM   44  C36 UNL     1      -1.876   2.574   1.167  1.00  0.00           C  
HETATM   45  C37 UNL     1      -4.018  -0.894  -0.604  1.00  0.00           C  
HETATM   46  H1  UNL     1      -6.566   1.848  -0.330  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.800   2.120  -2.149  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.777  -0.235  -3.363  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.421   0.503  -3.689  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.323  -1.195  -3.177  1.00  0.00           H  
HETATM   51  H6  UNL     1      -5.780  -0.147   0.474  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.136  -2.017  -0.206  1.00  0.00           H  
HETATM   53  H8  UNL     1      -5.961  -2.414  -1.575  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.254  -3.808   0.187  1.00  0.00           H  
HETATM   55  H10 UNL     1      -5.480  -2.488   1.394  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.416  -4.789   0.464  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.550  -3.178   1.483  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.757  -2.165   2.254  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.083  -1.513   0.936  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.766  -1.049   2.554  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.041   1.508   1.829  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.145  -0.175   2.321  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.906   0.801   3.098  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.885   1.156  -0.184  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.913  -0.282  -1.992  1.00  0.00           H  
HETATM   66  H21 UNL     1      -3.052   1.042  -2.268  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.733   1.790  -2.188  1.00  0.00           H  
HETATM   68  H23 UNL     1      -1.732   2.564  -0.967  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.397  -0.110  -0.351  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.159   3.277  -1.133  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.844   2.981  -1.521  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.397   3.625   0.067  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.851  -0.416  -0.302  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.814  -1.323  -3.108  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.523   2.012  -0.975  1.00  0.00           H  
HETATM   76  H31 UNL     1       7.949   0.423  -2.090  1.00  0.00           H  
HETATM   77  H32 UNL     1       9.758  -1.283  -2.003  1.00  0.00           H  
HETATM   78  H33 UNL     1      10.532  -3.374  -1.262  1.00  0.00           H  
HETATM   79  H34 UNL     1       7.979  -4.727   0.556  1.00  0.00           H  
HETATM   80  H35 UNL     1       5.476  -2.075   0.284  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.771  -0.375   1.584  1.00  0.00           H  
HETATM   82  H37 UNL     1       3.233   0.597   2.985  1.00  0.00           H  
HETATM   83  H38 UNL     1       4.795   1.034   2.195  1.00  0.00           H  
HETATM   84  H39 UNL     1       2.804   3.499   1.991  1.00  0.00           H  
HETATM   85  H40 UNL     1       3.758   3.534   0.391  1.00  0.00           H  
HETATM   86  H41 UNL     1       4.468   2.942   1.883  1.00  0.00           H  
HETATM   87  H42 UNL     1       1.518   0.152   1.354  1.00  0.00           H  
HETATM   88  H43 UNL     1       0.472   2.958   2.061  1.00  0.00           H  
HETATM   89  H44 UNL     1       1.269   1.835   3.231  1.00  0.00           H  
HETATM   90  H45 UNL     1      -0.971   1.372   3.244  1.00  0.00           H  
HETATM   91  H46 UNL     1      -0.028  -0.005   2.461  1.00  0.00           H  
HETATM   92  H47 UNL     1      -1.205   3.365   0.836  1.00  0.00           H  
HETATM   93  H48 UNL     1      -2.069   2.777   2.263  1.00  0.00           H  
HETATM   94  H49 UNL     1      -2.850   2.674   0.692  1.00  0.00           H  
HETATM   95  H50 UNL     1      -3.959  -1.143  -1.714  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3    4
CONECT    3   48   49   50
CONECT    4    5   45   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   11   45
CONECT    8    9    9   10
CONECT   10   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   15   43
CONECT   14   61   62   63
CONECT   15   16   45   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   43   69
CONECT   19   20   21   40
CONECT   20   70   71   72
CONECT   21   22   25   73
CONECT   22   23   23   24
CONECT   24   74
CONECT   25   26   37   75
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   36
CONECT   30   31   76
CONECT   31   32   32   77
CONECT   32   33   34
CONECT   33   78
CONECT   34   35   36   36
CONECT   35   79
CONECT   36   80
CONECT   37   38   39   40
CONECT   38   81   82   83
CONECT   39   84   85   86
CONECT   40   41   87
CONECT   41   42   88   89
CONECT   42   43   90   91
CONECT   43   44
CONECT   44   92   93   94
CONECT   45   95
END

HMDB0029625
     RDKit          3D
3-O-Protocatechuoylceanothic acid
 95100  0  0  0  0  0  0  0  0999 V2000
   -6.4692    1.4790   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.2745   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.1830   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -0.5672   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -1.9648   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -2.7368    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -2.1731    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -3.2103   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -2.8653   -1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -4.5051   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.1763    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -1.1473    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    0.2257    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.6671    2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    0.2760   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.6187   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.6009   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.9981   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.4787   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.8831   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.5456   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.3717   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.8475   -3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3593   -2.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    1.1276   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.1615   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.2913   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    1.3487   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733   -0.7142   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -0.5120   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -1.4424   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -2.6307   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -3.5756   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -2.8492   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -4.0308    0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.9024   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    1.5720    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.6468    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    2.9526    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    1.2791    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.9233    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.0090    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    1.1838    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    2.5742    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -0.8941   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5660    1.8476   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    2.1198   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774   -0.2352   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208    0.5032   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -1.1950   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.1474    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357   -2.0169   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612   -2.4136   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -3.8079    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803   -2.4885    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -4.7889    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -3.1778    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566   -2.1649    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.5129    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.0486    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    1.5078    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.1754    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    0.8012    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    1.1560   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -0.2819   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    1.0424   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.7899   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    2.5635   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -0.1101   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    3.2775   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    2.9809   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    3.6252    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.4163   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -1.3225   -3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    2.0124   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    0.4231   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578   -1.2829   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5317   -3.3738   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -4.7266    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -2.0749    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -0.3753    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    0.5967    2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    1.0336    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    3.4993    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    3.5342    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    2.9416    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.1521    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    2.9580    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.8347    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.3725    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.0047    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.3649    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    2.7771    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    2.6739    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -1.1432   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-O-Protocatechuoylceanothate	Generator
16-(3,4-Dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylate	Generator

Chemical Formula

C₃₇H₅₀O₈

Average Molecular Weight

622.7881

Monoisotopic Molecular Weight

622.350568576

IUPAC Name

16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

Traditional Name

16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5,15-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O

InChI Identifier

InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)

InChI Key

FGJNOXMHWXEMHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029625)
Cell membrane (HMDB: HMDB0029625)

Cellular substructure

Extracellular (HMDB: HMDB0029625)
Membrane (HMDB: HMDB0029625)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029625)

Source

Endogenous

Endogenous (HMDB: HMDB0029625)

Plant

Plant (HMDB: HMDB0029625)

Animal

Animal (HMDB: HMDB0029625)

Exogenous

Food

Food (HMDB: HMDB0029625)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029625)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029625)

Cellular process

Cell signaling (HMDB: HMDB0029625)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029625)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029625)

Nutrient

Nutrient (HMDB: HMDB0029625)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029625)

Emulsifier (HMDB: HMDB0029625)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 179 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.3	ALOGPS
logP	7.46	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.89 m³·mol⁻¹	ChemAxon
Polarizability	68.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.526	31661259
DarkChem	[M-H]-	229.569	31661259
DeepCCS	[M-2H]-	276.134	30932474
DeepCCS	[M+Na]+	250.361	30932474
AllCCS	[M+H]+	244.4	32859911
AllCCS	[M+H-H2O]+	243.5	32859911
AllCCS	[M+NH4]+	245.2	32859911
AllCCS	[M+Na]+	245.4	32859911
AllCCS	[M-H]-	236.1	32859911
AllCCS	[M+Na-2H]-	239.3	32859911
AllCCS	[M+HCOO]-	243.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Protocatechuoylceanothic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O	4931.6	Standard polar	33892256
3-O-Protocatechuoylceanothic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O	4252.7	Standard non polar	33892256
3-O-Protocatechuoylceanothic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O	4969.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Protocatechuoylceanothic acid,1TMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C12	5083.5	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,1TMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12	5099.4	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,1TMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(OC(=O)C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C12	4978.5	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,1TMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C12	4956.4	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C12	4863.0	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C12	4914.2	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C12	5026.8	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12	4883.0	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TMS,isomer #5	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12	4930.3	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TMS,isomer #6	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(OC(=O)C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C12	4750.4	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,3TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C12	4681.8	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,3TMS,isomer #2	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C12	4820.5	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,3TMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(C)(C)C5CCC43C)C12	4877.0	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,3TMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12	4693.9	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,1TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C12	5310.3	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,1TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12	5321.1	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,1TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(OC(=O)C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C12	5229.9	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,1TBDMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C12	5207.9	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C12	5315.3	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C12	5362.1	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C6)C(C)(C)C5CCC43C)C12	5445.6	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TBDMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12	5330.3	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TBDMS,isomer #5	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12	5371.7	Semi standard non polar	33892256
3-O-Protocatechuoylceanothic acid,2TBDMS,isomer #6	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C(=O)O[Si](C)(C)C(C)(C)C)C(OC(=O)C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC43C)C12	5212.7	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 - 3-O-Protocatechuoylceanothic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1309522000-6946c93ec7b3aeb81f82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0a7j-1119225000-bf0622ccb7b3fc81bbed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-16	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 - 3-O-Protocatechuoylceanothic acid 10V, Positive-QTOF	splash10-05i9-0400398000-4e4cc5c4461188827837	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 20V, Positive-QTOF	splash10-052r-0603692000-2f6c487e432c58f51b2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 40V, Positive-QTOF	splash10-0fe0-2409200000-b82f411bce258f80b3cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 10V, Negative-QTOF	splash10-00fr-0100297000-b088ca3c0251a386d17a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 20V, Negative-QTOF	splash10-0059-0300291000-a574c9892d1dae7affe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 40V, Negative-QTOF	splash10-0a4u-0700920000-fcf5d519da8c94cb1da0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 10V, Negative-QTOF	splash10-00di-0200019000-40bae3605c61f7000181	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 20V, Negative-QTOF	splash10-00di-0300197000-a7a4ca43da4f66e94d7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 40V, Negative-QTOF	splash10-0a4i-5900000000-611c2b99f15a48fb4402	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 10V, Positive-QTOF	splash10-05g0-0900705000-c7526c554d9fc971caf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 20V, Positive-QTOF	splash10-00g1-0301974000-fff2a82d9c361f554b48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Protocatechuoylceanothic acid 40V, Positive-QTOF	splash10-000i-4900210000-eb27d6e97fa73e2fcb54	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

FDB000795

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85245649

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-O-Protocatechuoylceanothic acid (HMDB0029625)

MOL for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

3D MOL for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

3D SDF for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

3D-SDF for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

PDB for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

3D PDB for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

SMILES for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

INCHI for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

Structure for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

3D Structure for HMDB0029625 (3-O-Protocatechuoylceanothic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra