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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:35 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029779

Secondary Accession Numbers

HMDB29779

Metabolite Identification

Common Name

2-O-Protocatechuoylalphitolic acid

Description

2-O-Protocatechuoylalphitolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-O-Protocatechuoylalphitolic 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 02241208202D          

 44 49  0  0  0  0            999 V2000
    0.3602   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3534   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6393    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

HMDB0029779
     RDKit          3D
2-O-Protocatechuoylalphitolic acid
 96101  0  0  0  0  0  0  0  0999 V2000
   -2.6266    2.2813    3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1876    0.4551    2.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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M  END


  Mrv0541 02241208202D          

 44 49  0  0  0  0            999 V2000
    0.3602   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3602   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0925    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 35  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029779

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)

> <INCHI_KEY>
MKDOBXUKRMFQNI-UHFFFAOYSA-N

> <FORMULA>
C37H52O7

> <MOLECULAR_WEIGHT>
608.8046

> <EXACT_MASS>
608.371304018

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5417145375033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.453004678333334

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.556581421042152

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748244906549395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3508671040321305

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
167.77079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029779
     RDKit          3D
2-O-Protocatechuoylalphitolic acid
 96101  0  0  0  0  0  0  0  0999 V2000
   -2.6266    2.2813    3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    1.7023    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.4551    2.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812    2.3991    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    2.7031    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0431    1.4348    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    1.1251   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    1.8598   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.7737   -2.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8952    1.5620   -2.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.3342   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.9604   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.1418   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.5607   -2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.7864   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.6707   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    0.6772    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -0.2384   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -1.0303   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.9436   -2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.2624   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.9910    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.0610    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.3640    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973   -0.1339   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.3279    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    1.6901    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250    2.5973    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831    3.1815    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095    4.0941    2.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.8285    2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    3.4168    3.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    1.9198    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -2.2013    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -1.8092    1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -3.0744   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -4.1661    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -3.8576   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -2.4195   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -2.5432    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.0927   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.0515   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -1.7843   -2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.6792   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    3.1999    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.7965    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.0337    3.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.3580    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    0.6306    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    3.4248    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828    2.9929    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245    3.5072    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608    1.6817    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    0.6096    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806    1.0522   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -0.8429    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -0.5845   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -1.9396   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -1.3002   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511    1.6457   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    0.2307   -3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.3283   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.1927    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    2.0191   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    2.5146    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    1.3545    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.1927    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.4855   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.8884   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.1048   -3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -0.6073   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.2319    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.7223   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -1.3079   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294    1.2748   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.8901    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239    4.4942    3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    3.1795    4.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    1.6678    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -2.8431    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -2.3748    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -5.0014    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -3.7474    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -4.5816    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -4.7018   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -3.2687   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -4.2995   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.0543   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -3.6437    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.0738    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -3.0037   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.7900    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -1.5932   -3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -1.5823   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -2.9075   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    2.5169   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 14 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.672  -3.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.007  -4.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.339  -3.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.339  -1.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.672  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.672  -1.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.660  -1.084   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.994  -1.854   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.329  -1.084   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.773   5.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.298   3.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.791   3.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.007  -1.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.007   0.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.339   1.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.674   0.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.009   1.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.327   2.732   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.859   2.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.485   1.487   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.341   0.456   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.747  -0.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.995   0.735   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.341  -1.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.009  -1.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.674  -1.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.674  -2.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.650  -5.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.660  -4.165   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.328  -5.343   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.994  -3.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.329  -4.165   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.428  -2.943   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.909  -1.703   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.664  -1.854   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.996  -1.082   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.666  -3.394   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.991   0.458   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.323   1.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.660   0.458   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.660  -1.082   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.323  -1.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.995   1.228   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.320   2.771   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   13   26   33                                             
CONECT    5    6                                                            
CONECT    6    1    5    7   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   35                                                       
CONECT   10   11                                                            
CONECT   11   10   12   18                                                  
CONECT   12   11                                                            
CONECT   13    4    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   21                                                  
CONECT   18   11   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20   22   24                                             
CONECT   22   21   23   34                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26    4   16   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   28   30   31                                             
CONECT   30   29                                                            
CONECT   31    8   29   32                                                  
CONECT   32   31                                                            
CONECT   33    4                                                            
CONECT   34   22                                                            
CONECT   35    9   36   37                                                  
CONECT   36   35   38   42                                                  
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   36   41                                                       
CONECT   43   40                                                            
CONECT   44   39                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0029779
HETATM    1  C1  UNL     1      -2.627   2.281   3.075  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.599   1.702   2.336  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.188   0.455   2.873  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.981   2.399   1.108  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.472   2.703   1.062  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.043   1.435   0.503  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.065   1.125  -0.642  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.659   1.860  -1.811  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.995   2.774  -2.336  1.00  0.00           O  
HETATM   10  O2  UNL     1      -6.895   1.562  -2.313  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.032  -0.334  -0.837  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.814  -0.960  -1.377  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.553  -0.142  -1.387  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.483   0.561  -2.727  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.591   0.786  -0.224  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.343   1.671  -0.316  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.219   0.677   0.047  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.076  -0.238  -1.147  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.206  -1.030  -1.112  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.850  -0.944  -2.501  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.154  -0.262  -0.194  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.472  -0.991   0.023  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.306  -0.061   0.668  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.521   0.364   0.218  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.897  -0.134  -0.868  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.375   1.328   0.904  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.589   1.690   0.354  1.00  0.00           C  
HETATM   28  C24 UNL     1       8.425   2.597   0.977  1.00  0.00           C  
HETATM   29  C25 UNL     1       8.083   3.181   2.179  1.00  0.00           C  
HETATM   30  O5  UNL     1       8.910   4.094   2.820  1.00  0.00           O  
HETATM   31  C26 UNL     1       6.866   2.829   2.747  1.00  0.00           C  
HETATM   32  O6  UNL     1       6.523   3.417   3.955  1.00  0.00           O  
HETATM   33  C27 UNL     1       6.049   1.920   2.103  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.139  -2.201   0.832  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.448  -1.809   1.958  1.00  0.00           O  
HETATM   36  C29 UNL     1       2.230  -3.074  -0.004  1.00  0.00           C  
HETATM   37  C30 UNL     1       1.789  -4.166   0.991  1.00  0.00           C  
HETATM   38  C31 UNL     1       3.029  -3.858  -1.041  1.00  0.00           C  
HETATM   39  C32 UNL     1       1.056  -2.420  -0.612  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.141  -2.543   0.310  1.00  0.00           C  
HETATM   41  C34 UNL     1      -1.430  -2.093  -0.261  1.00  0.00           C  
HETATM   42  C35 UNL     1      -1.315  -1.051  -1.345  1.00  0.00           C  
HETATM   43  C36 UNL     1      -1.337  -1.784  -2.669  1.00  0.00           C  
HETATM   44  C37 UNL     1      -3.766   1.679  -0.186  1.00  0.00           C  
HETATM   45  H1  UNL     1      -2.128   3.200   2.771  1.00  0.00           H  
HETATM   46  H2  UNL     1      -2.352   1.796   3.997  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.557   0.034   3.714  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.221  -0.358   2.136  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.170   0.631   3.368  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.501   3.425   1.082  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.883   2.993   2.029  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.624   3.507   0.327  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.061   1.682   0.113  1.00  0.00           H  
HETATM   54  H10 UNL     1      -6.169   0.610   1.190  1.00  0.00           H  
HETATM   55  H11 UNL     1      -7.081   1.052  -3.168  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.359  -0.843   0.122  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.907  -0.584  -1.524  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.667  -1.940  -0.836  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.025  -1.300  -2.435  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.551   1.646  -2.684  1.00  0.00           H  
HETATM   61  H17 UNL     1      -3.319   0.231  -3.415  1.00  0.00           H  
HETATM   62  H18 UNL     1      -1.564   0.328  -3.306  1.00  0.00           H  
HETATM   63  H19 UNL     1      -2.507   0.193   0.692  1.00  0.00           H  
HETATM   64  H20 UNL     1      -1.118   2.019  -1.317  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.377   2.515   0.370  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.651   1.355   0.164  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.551   0.193   0.960  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.000   0.486  -2.015  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.854  -1.888  -3.040  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.361  -0.105  -3.085  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.914  -0.607  -2.455  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.706  -0.232   0.841  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.422   0.722  -0.590  1.00  0.00           H  
HETATM   74  H30 UNL     1       3.971  -1.308  -0.886  1.00  0.00           H  
HETATM   75  H31 UNL     1       7.929   1.275  -0.588  1.00  0.00           H  
HETATM   76  H32 UNL     1       9.384   2.890   0.553  1.00  0.00           H  
HETATM   77  H33 UNL     1       8.624   4.494   3.693  1.00  0.00           H  
HETATM   78  H34 UNL     1       5.641   3.180   4.393  1.00  0.00           H  
HETATM   79  H35 UNL     1       5.110   1.668   2.571  1.00  0.00           H  
HETATM   80  H36 UNL     1       4.020  -2.843   1.061  1.00  0.00           H  
HETATM   81  H37 UNL     1       2.612  -2.375   2.748  1.00  0.00           H  
HETATM   82  H38 UNL     1       1.292  -5.001   0.503  1.00  0.00           H  
HETATM   83  H39 UNL     1       1.318  -3.747   1.881  1.00  0.00           H  
HETATM   84  H40 UNL     1       2.775  -4.582   1.364  1.00  0.00           H  
HETATM   85  H41 UNL     1       2.432  -4.702  -1.425  1.00  0.00           H  
HETATM   86  H42 UNL     1       3.401  -3.269  -1.869  1.00  0.00           H  
HETATM   87  H43 UNL     1       3.945  -4.299  -0.543  1.00  0.00           H  
HETATM   88  H44 UNL     1       0.784  -3.054  -1.510  1.00  0.00           H  
HETATM   89  H45 UNL     1      -0.217  -3.644   0.563  1.00  0.00           H  
HETATM   90  H46 UNL     1       0.141  -2.074   1.284  1.00  0.00           H  
HETATM   91  H47 UNL     1      -1.950  -3.004  -0.690  1.00  0.00           H  
HETATM   92  H48 UNL     1      -2.091  -1.790   0.577  1.00  0.00           H  
HETATM   93  H49 UNL     1      -0.491  -1.593  -3.317  1.00  0.00           H  
HETATM   94  H50 UNL     1      -2.236  -1.582  -3.289  1.00  0.00           H  
HETATM   95  H51 UNL     1      -1.373  -2.907  -2.532  1.00  0.00           H  
HETATM   96  H52 UNL     1      -3.529   2.517  -0.938  1.00  0.00           H  
CONECT    1    2    2   45   46
CONECT    2    3    4
CONECT    3   47   48   49
CONECT    4    5   44   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   11   44
CONECT    8    9    9   10
CONECT   10   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   15   42
CONECT   14   60   61   62
CONECT   15   16   44   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   42   68
CONECT   19   20   21   39
CONECT   20   69   70   71
CONECT   21   22   72   73
CONECT   22   23   34   74
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   33
CONECT   27   28   75
CONECT   28   29   29   76
CONECT   29   30   31
CONECT   30   77
CONECT   31   32   33   33
CONECT   32   78
CONECT   33   79
CONECT   34   35   36   80
CONECT   35   81
CONECT   36   37   38   39
CONECT   37   82   83   84
CONECT   38   85   86   87
CONECT   39   40   88
CONECT   40   41   89   90
CONECT   41   42   91   92
CONECT   42   43
CONECT   43   93   94   95
CONECT   44   96
END

HMDB0029779
     RDKit          3D
2-O-Protocatechuoylalphitolic acid
 96101  0  0  0  0  0  0  0  0999 V2000
   -2.6266    2.2813    3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    1.7023    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.4551    2.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812    2.3991    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    2.7031    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0431    1.4348    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    1.1251   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    1.8598   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.7737   -2.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8952    1.5620   -2.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.3342   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.9604   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.1418   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.5607   -2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.7864   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.6707   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    0.6772    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -0.2384   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -1.0303   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.9436   -2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.2624   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.9910    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.0610    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.3640    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973   -0.1339   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.3279    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    1.6901    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250    2.5973    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831    3.1815    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095    4.0941    2.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.8285    2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    3.4168    3.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    1.9198    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -2.2013    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -1.8092    1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -3.0744   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -4.1661    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -3.8576   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -2.4195   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -2.5432    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.0927   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.0515   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -1.7843   -2.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.6792   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    3.1999    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.7965    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.0337    3.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.3580    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    0.6306    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    3.4248    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828    2.9929    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245    3.5072    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608    1.6817    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    0.6096    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806    1.0522   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -0.8429    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -0.5845   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0250   -1.3002   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511    1.6457   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    0.2307   -3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.3283   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.1927    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    2.0191   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    2.5146    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    1.3545    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.1927    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.4855   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.8884   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.1048   -3.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -0.6073   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.2319    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.7223   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -1.3079   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294    1.2748   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.8901    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239    4.4942    3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    3.1795    4.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    1.6678    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -2.8431    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -2.3748    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -5.0014    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -3.7474    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -4.5816    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -4.7018   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -3.2687   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -4.2995   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -3.0543   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -3.6437    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.0738    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -3.0037   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.7900    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -1.5932   -3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -1.5823   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -2.9075   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    2.5169   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-O-Protocatechuoylalphitolate	Generator
16-(3,4-Dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate	Generator

Chemical Formula

C₃₇H₅₂O₇

Average Molecular Weight

608.8046

Monoisotopic Molecular Weight

608.371304018

IUPAC Name

16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

Traditional Name

16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

CAS Registry Number

182682-95-7

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O

InChI Identifier

InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)

InChI Key

MKDOBXUKRMFQNI-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: HMDB0029779)
Cell membrane (HMDB: HMDB0029779)

Cellular substructure

Extracellular (HMDB: HMDB0029779)
Membrane (HMDB: HMDB0029779)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029779)

Source

Endogenous

Endogenous (HMDB: HMDB0029779)

Plant

Plant (HMDB: HMDB0029779)

Animal

Animal (HMDB: HMDB0029779)

Exogenous

Food

Food (HMDB: HMDB0029779)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029779)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029779)

Cellular process

Cell signaling (HMDB: HMDB0029779)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029779)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029779)

Nutrient

Nutrient (HMDB: HMDB0029779)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029779)

Emulsifier (HMDB: HMDB0029779)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	5.89	ALOGPS
logP	7.45	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	167.77 m³·mol⁻¹	ChemAxon
Polarizability	67.54 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.888	31661259
DarkChem	[M-H]-	228.331	31661259
DeepCCS	[M-2H]-	273.222	30932474
DeepCCS	[M+Na]+	248.052	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	244.9	32859911
AllCCS	[M+NH4]+	246.7	32859911
AllCCS	[M+Na]+	246.9	32859911
AllCCS	[M-H]-	233.2	32859911
AllCCS	[M+Na-2H]-	236.5	32859911
AllCCS	[M+HCOO]-	240.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-O-Protocatechuoylalphitolic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O	4306.5	Standard polar	33892256
2-O-Protocatechuoylalphitolic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O	4405.9	Standard non polar	33892256
2-O-Protocatechuoylalphitolic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O	5070.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-Protocatechuoylalphitolic acid,1TMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(O)C(C)(C)C5CCC43C)C12	5115.5	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,1TMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(O)C(C)(C)C5CCC43C)C12	5132.6	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,1TMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	5137.8	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,1TMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O)=C6)C(O)C(C)(C)C5CCC43C)C12	4995.9	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(O)C(C)(C)C5CCC43C)C12	4925.9	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(O)C(C)(C)C5CCC43C)C12	5085.0	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	5093.0	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(O)C(C)(C)C5CCC43C)C12	4940.0	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TMS,isomer #5	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	5108.9	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TMS,isomer #6	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	4935.6	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,3TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(O)C(C)(C)C5CCC43C)C12	4888.5	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,3TMS,isomer #2	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	4851.4	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,3TMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	5028.9	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,3TMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	4865.2	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,4TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	4820.1	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,1TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(O)C(C)(C)C5CCC43C)C12	5332.7	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,1TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(O)C(C)(C)C5CCC43C)C12	5342.1	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,1TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O)=C6)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	5338.6	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,1TBDMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O)=C6)C(O)C(C)(C)C5CCC43C)C12	5222.4	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(O)C(C)(C)C5CCC43C)C12	5351.9	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C6)C(O)C(C)(C)C5CCC43C)C12	5487.6	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	5512.8	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TBDMS,isomer #4	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(O)C(C)(C)C5CCC43C)C12	5362.3	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TBDMS,isomer #5	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	5525.9	Semi standard non polar	33892256
2-O-Protocatechuoylalphitolic acid,2TBDMS,isomer #6	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC=C(O)C(O)=C6)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	5365.5	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 - 2-O-Protocatechuoylalphitolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1305930000-6c3395cfb893333f0329	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (1 TMS) - 70eV, Positive	splash10-066r-3218927000-f280adef6a0b8e5b033a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Protocatechuoylalphitolic acid GC-MS (TBDMS_2_5) - 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 - 2-O-Protocatechuoylalphitolic acid 10V, Positive-QTOF	splash10-0a4r-0400595000-09475b26a3bc20c423bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 20V, Positive-QTOF	splash10-052r-0701590000-865511dbec5ee7db143c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 40V, Positive-QTOF	splash10-000i-3901520000-cbe3d56c5e111b9dfa95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 10V, Negative-QTOF	splash10-0a4i-0400159000-cfa980feb994bfb41e75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 20V, Negative-QTOF	splash10-0r00-0800693000-f962e329759f80e8307f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 40V, Negative-QTOF	splash10-0pb9-1900400000-269abcaff1875cae62fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 10V, Negative-QTOF	splash10-0a4i-0400009000-702b7efd0ff300690913	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 20V, Negative-QTOF	splash10-0pb9-0900212000-b146ef1ea4ac70d0d5bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 40V, Negative-QTOF	splash10-0c2d-7900500000-20465464dfc5a22d6626	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 10V, Positive-QTOF	splash10-0a4i-0100913000-f137a6002826212c0819	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 20V, Positive-QTOF	splash10-0a4i-0123972000-3eb62c3f9649654cbfcc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Protocatechuoylalphitolic acid 40V, Positive-QTOF	splash10-059i-6910220000-0f9a44f549e65392a917	2021-09-25	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

FDB000986

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

85286056

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 2-O-Protocatechuoylalphitolic acid (HMDB0029779)

MOL for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

3D MOL for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

3D SDF for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

3D-SDF for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

PDB for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

3D PDB for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

SMILES for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

INCHI for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

Structure for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

3D Structure for HMDB0029779 (2-O-Protocatechuoylalphitolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra