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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:31:57 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034640

Secondary Accession Numbers

HMDB34640

Metabolite Identification

Common Name

Phytolaccinic acid

Description

Phytolaccinic acid, also known as phytolaccinate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Phytolaccinic acid.

Structure

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


  Mrv0541 05061307582D          

 37 41  0  0  0  0            999 V2000
    5.5167    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0470    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -2.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    1.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    3.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  5  2  0  0  0  0
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 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 24  1  1  0  0  0  0
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 26 16  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 13  1  0  0  0  0
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 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 35  4  1  0  0  0  0
 35 23  1  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  END

HMDB0034640
     RDKit          3D
Phytolaccinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.0383    4.2870    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    3.0865    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 85  1  0
M  END


  Mrv0541 05061307582D          

 37 41  0  0  0  0            999 V2000
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    1.5121   -2.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    1.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    3.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  5  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 29 18  1  0  0  0  0
 29 22  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 35  4  1  0  0  0  0
 35 23  1  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034640

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)

> <INCHI_KEY>
YAGYBNOEVSEGSL-UHFFFAOYSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.7092

> <EXACT_MASS>
516.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.149369733940304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.651648931666667

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.48596138297978

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520674864426584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
141.88549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034640
     RDKit          3D
Phytolaccinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.0383    4.2870    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    3.0865    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    1.8544   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    1.8110   -0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    0.6678    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.5360    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.5553   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -1.8033   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.3796   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.9328   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.1620   -2.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -1.9661   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.5873   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -2.4664   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -1.0403   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -0.6894   -2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -0.3237    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.2260    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.2242    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.7407    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -0.4013    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    0.2427    2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -1.6265    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -1.2066    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    0.0536    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118   -0.1897   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    1.0636    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    2.3353    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.4627   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626    1.9828   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    0.3944   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    1.1943   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.2884   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.9031   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.1843   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -0.3358    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.9565   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    4.1116   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607    4.7546    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    4.9904   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010    1.0474    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    1.0724    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5040    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -0.4163   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673   -0.7899    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -2.1556    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -2.5650   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -2.5343   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -3.0210   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -3.4313   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -2.6494    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -3.2544   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.6186   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -1.5338   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.2932   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.7613    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.2484    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -0.1266    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -1.7579    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.3896    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.2876    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.1662    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.1516    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -2.2758    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -2.0510    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -1.3233    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    0.6096    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -0.8945   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    2.2866    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.8288    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271    3.0881    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    2.3396   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369    0.5969   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814    2.2515   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -0.3355   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    2.0364   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    1.7290   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.1175   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.9492   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -2.0377   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -3.0476   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -2.4543   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.7071    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    1.6379    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    1.5597   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 17 36  1  0
 36 37  1  0
 37  5  1  0
 36  9  1  0
 34 15  1  0
 34 20  1  0
 31 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.298   6.586   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.619   1.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.276  -3.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.321   4.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   3.097   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.953   2.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.953  -2.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.952   0.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286   0.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287  -1.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.621   4.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.954   0.017   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.621   3.097   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.288   0.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.954   4.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.296  -3.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.620   2.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.954   3.097   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.619  -1.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.953   0.787   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.952  -1.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.621   1.557   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.278   6.586   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.288   5.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.619   0.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.286  -2.293   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.620   0.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.287   0.017   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.288   2.327   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.823  -4.920   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.618  -2.293   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.621   0.017   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.955   2.327   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.751   8.033   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.794   6.319   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.620  -0.753   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.295   1.504   0.000  0.00  0.00           C+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   35                                                            
CONECT    5    6   17                                                       
CONECT    6    5   20                                                       
CONECT    7   10   19                                                       
CONECT    8    9   21                                                       
CONECT    9    8   25                                                       
CONECT   10    7   28                                                       
CONECT   11   13   24                                                       
CONECT   12   14   27                                                       
CONECT   13   11   29                                                       
CONECT   14   12   29                                                       
CONECT   15   18   24                                                       
CONECT   16   26   30                                                       
CONECT   17    5   18   27                                                  
CONECT   18   15   17   29                                                  
CONECT   19    7   25   26                                                  
CONECT   20    6   25   28                                                  
CONECT   21    8   26   31                                                  
CONECT   22   29   32   33                                                  
CONECT   23   24   34   35                                                  
CONECT   24    1   11   15   23                                             
CONECT   25    2    9   19   20                                             
CONECT   26    3   16   19   21                                             
CONECT   27   12   17   28   36                                             
CONECT   28   10   20   27   37                                             
CONECT   29   13   14   18   22                                             
CONECT   30   16                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35    4   23                                                       
CONECT   36   27                                                            
CONECT   37   28                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0034640
HETATM    1  C1  UNL     1       6.038   4.287   0.214  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.342   3.087   0.501  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.741   1.854  -0.003  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.760   1.811  -0.742  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.957   0.668   0.351  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.994   0.536   1.880  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.532  -0.555  -0.244  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.674  -1.803  -0.152  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.322  -1.380  -0.825  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.893  -0.933  -2.114  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.902   0.162  -2.646  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.534  -1.966  -2.836  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.471  -2.587  -0.873  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.028  -2.466  -0.491  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.485  -1.040  -0.715  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.755  -0.689  -2.176  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.323  -0.324   0.253  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.797   0.226   1.295  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.649   0.224   1.676  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.465  -0.741   0.878  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.893  -0.401   1.048  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.077   0.243   2.409  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.820  -1.627   1.154  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.233  -1.207   1.385  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.721   0.054   0.830  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.812  -0.190  -0.051  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.779   1.064   0.271  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.685   2.335   1.030  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.371   1.463  -1.104  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.663   1.983  -0.822  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.488   0.394  -0.071  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.445   1.194  -0.723  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.438   0.288  -1.392  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.986  -0.903  -0.540  1.00  0.00           C  
HETATM   35  C29 UNL     1      -1.536  -2.184  -1.193  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.798  -0.336   0.092  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.501   0.957  -0.002  1.00  0.00           C  
HETATM   38  H1  UNL     1       6.913   4.112  -0.445  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.361   4.755   1.172  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.338   4.990  -0.285  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.901   1.047   2.271  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.127   1.072   2.333  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.932  -0.504   2.198  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.835  -0.416  -1.302  1.00  0.00           H  
HETATM   45  H8  UNL     1       6.467  -0.790   0.310  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.510  -2.156   0.861  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.100  -2.565  -0.802  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.955  -2.534  -3.454  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.588  -3.021  -1.915  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.882  -3.431  -0.235  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.957  -2.649   0.621  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.478  -3.254  -0.957  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.194  -0.619  -2.792  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.263  -1.534  -2.695  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.227   0.293  -2.285  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.459   0.761   1.996  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.950   1.248   1.735  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.623  -0.127   2.760  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.312  -1.758   1.352  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.561  -0.390   3.163  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.825   1.288   2.484  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.157   0.166   2.742  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.453  -2.152   2.085  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.765  -2.276   0.285  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.872  -2.051   0.964  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.505  -1.323   2.485  1.00  0.00           H  
HETATM   67  H30 UNL     1      -6.252   0.610   1.673  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.571  -0.894  -0.702  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.988   2.287   2.097  1.00  0.00           H  
HETATM   70  H33 UNL     1      -3.704   2.829   0.876  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.427   3.088   0.620  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.830   2.340  -1.529  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.437   0.597  -1.756  1.00  0.00           H  
HETATM   74  H37 UNL     1      -7.081   2.252  -1.679  1.00  0.00           H  
HETATM   75  H38 UNL     1      -3.835  -0.336  -0.840  1.00  0.00           H  
HETATM   76  H39 UNL     1      -2.005   2.036  -0.166  1.00  0.00           H  
HETATM   77  H40 UNL     1      -2.951   1.729  -1.597  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.005  -0.118  -2.280  1.00  0.00           H  
HETATM   79  H42 UNL     1      -0.596   0.949  -1.677  1.00  0.00           H  
HETATM   80  H43 UNL     1      -2.507  -2.038  -1.694  1.00  0.00           H  
HETATM   81  H44 UNL     1      -1.487  -3.048  -0.521  1.00  0.00           H  
HETATM   82  H45 UNL     1      -0.894  -2.454  -2.090  1.00  0.00           H  
HETATM   83  H46 UNL     1       3.188  -0.707   1.131  1.00  0.00           H  
HETATM   84  H47 UNL     1       3.149   1.638   0.834  1.00  0.00           H  
HETATM   85  H48 UNL     1       3.372   1.560  -0.899  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   37
CONECT    6   41   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   13   36
CONECT   10   11   11   12
CONECT   12   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   17   34
CONECT   16   53   54   55
CONECT   17   18   18   36
CONECT   18   19   56
CONECT   19   20   57   58
CONECT   20   21   34   59
CONECT   21   22   23   31
CONECT   22   60   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   31
CONECT   28   69   70   71
CONECT   29   30   72   73
CONECT   30   74
CONECT   31   32   75
CONECT   32   33   76   77
CONECT   33   34   78   79
CONECT   34   35
CONECT   35   80   81   82
CONECT   36   37   83
CONECT   37   84   85
END

HMDB0034640
     RDKit          3D
Phytolaccinic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.0383    4.2870    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    3.0865    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    1.8544   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    1.8110   -0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    0.6678    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.5360    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.5553   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -1.8033   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.3796   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.9328   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.1620   -2.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -1.9661   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.5873   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -2.4664   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -1.0403   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -0.6894   -2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -0.3237    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.2260    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.2242    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.7407    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -0.4013    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    0.2427    2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -1.6265    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -1.2066    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    0.0536    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118   -0.1897   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    1.0636    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    2.3353    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.4627   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626    1.9828   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    0.3944   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    1.1943   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.2884   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.9031   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.1843   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -0.3358    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.9565   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    4.1116   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607    4.7546    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    4.9904   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010    1.0474    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    1.0724    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5040    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -0.4163   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673   -0.7899    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -2.1556    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -2.5650   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -2.5343   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -3.0210   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -3.4313   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -2.6494    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -3.2544   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.6186   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -1.5338   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.2932   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.7613    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.2484    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -0.1266    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -1.7579    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.3896    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.2876    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.1662    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.1516    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -2.2758    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -2.0510    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5049   -1.3233    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    0.6096    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -0.8945   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    2.2866    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.8288    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271    3.0881    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    2.3396   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369    0.5969   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814    2.2515   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -0.3355   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    2.0364   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    1.7290   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.1175   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.9492   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -2.0377   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -3.0476   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -2.4543   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.7071    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    1.6379    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    1.5597   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 17 36  1  0
 36 37  1  0
 37  5  1  0
 36  9  1  0
 34 15  1  0
 34 20  1  0
 31 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phytolaccinate	Generator
Phytolaccagenic acid	HMDB
10-Hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Molecular Weight

516.7092

Monoisotopic Molecular Weight

516.345089268

IUPAC Name

10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

54928-05-1

SMILES

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)

InChI Key

YAGYBNOEVSEGSL-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

Substituents

Triterpenoid
Steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034640)
Cell membrane (HMDB: HMDB0034640)

Cellular substructure

Extracellular (HMDB: HMDB0034640)
Membrane (HMDB: HMDB0034640)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034640)

Source

Endogenous

Endogenous (HMDB: HMDB0034640)

Plant

Plant (HMDB: HMDB0034640)

Animal

Animal (HMDB: HMDB0034640)

Exogenous

Food

Food (HMDB: HMDB0034640)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034640)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034640)

Cellular process

Cell signaling (HMDB: HMDB0034640)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034640)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034640)

Nutrient

Nutrient (HMDB: HMDB0034640)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034640)

Emulsifier (HMDB: HMDB0034640)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	295 - 299 °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	0.0024 g/L	ALOGPS
logP	5.2	ALOGPS
logP	4.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.89 m³·mol⁻¹	ChemAxon
Polarizability	59.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.613	31661259
DarkChem	[M-H]-	209.815	31661259
DeepCCS	[M-2H]-	255.272	30932474
DeepCCS	[M+Na]+	230.81	30932474
AllCCS	[M+H]+	222.6	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	223.9	32859911
AllCCS	[M+Na]+	224.2	32859911
AllCCS	[M-H]-	216.0	32859911
AllCCS	[M+Na-2H]-	218.6	32859911
AllCCS	[M+HCOO]-	221.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytolaccinic acid	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3204.7	Standard polar	33892256
Phytolaccinic acid	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3658.4	Standard non polar	33892256
Phytolaccinic acid	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	4290.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phytolaccinic acid,1TMS,isomer #1	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4193.6	Semi standard non polar	33892256
Phytolaccinic acid,1TMS,isomer #2	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4174.4	Semi standard non polar	33892256
Phytolaccinic acid,1TMS,isomer #3	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4081.8	Semi standard non polar	33892256
Phytolaccinic acid,2TMS,isomer #1	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4018.7	Semi standard non polar	33892256
Phytolaccinic acid,2TMS,isomer #2	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4135.2	Semi standard non polar	33892256
Phytolaccinic acid,2TMS,isomer #3	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4001.9	Semi standard non polar	33892256
Phytolaccinic acid,3TMS,isomer #1	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3966.1	Semi standard non polar	33892256
Phytolaccinic acid,1TBDMS,isomer #1	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4390.4	Semi standard non polar	33892256
Phytolaccinic acid,1TBDMS,isomer #2	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4390.6	Semi standard non polar	33892256
Phytolaccinic acid,1TBDMS,isomer #3	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4326.7	Semi standard non polar	33892256
Phytolaccinic acid,2TBDMS,isomer #1	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4442.3	Semi standard non polar	33892256
Phytolaccinic acid,2TBDMS,isomer #2	COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4550.4	Semi standard non polar	33892256
Phytolaccinic acid,2TBDMS,isomer #3	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4424.2	Semi standard non polar	33892256
Phytolaccinic acid,3TBDMS,isomer #1	COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4591.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-0001920000-71d4eec8a6bf13f5ab35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1000039000-fa004a8b811c54791fa7	2017-10-06	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 - Phytolaccinic acid 10V, Positive-QTOF	splash10-00l2-0000910000-47710bbcd4761ddede26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 20V, Positive-QTOF	splash10-0f8a-0000900000-426beba7d94a9dea9443	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 40V, Positive-QTOF	splash10-01pa-0023900000-f3500d099af760df1e88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 10V, Negative-QTOF	splash10-014i-0000960000-ed42fee137e46c59b8a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 20V, Negative-QTOF	splash10-0gbi-0000910000-fc4cbc2c87a7549b86b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 40V, Negative-QTOF	splash10-0frl-0000900000-d611fb55dbe5ba421f05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 10V, Negative-QTOF	splash10-014i-0000090000-947bcb314a5e7e34b5ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 20V, Negative-QTOF	splash10-014i-0000790000-2795a08b525747a50cb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 40V, Negative-QTOF	splash10-114i-3100930000-1489f461778d9e576282	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 10V, Positive-QTOF	splash10-014i-0000950000-15aa1fc2b7bc3f485f19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 20V, Positive-QTOF	splash10-0uxs-0204910000-eac09574ab3dcb12fbff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccinic acid 40V, Positive-QTOF	splash10-014r-2933200000-474b13bb28323c7eea73	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

FDB013163

KNApSAcK ID

C00057435

Chemspider ID

13498845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13878339

PDB ID

Not Available

ChEBI ID

168218

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 Phytolaccinic acid (HMDB0034640)

MOL for HMDB0034640 (Phytolaccinic acid)

3D MOL for HMDB0034640 (Phytolaccinic acid)

3D SDF for HMDB0034640 (Phytolaccinic acid)

3D-SDF for HMDB0034640 (Phytolaccinic acid)

PDB for HMDB0034640 (Phytolaccinic acid)

3D PDB for HMDB0034640 (Phytolaccinic acid)

SMILES for HMDB0034640 (Phytolaccinic acid)

INCHI for HMDB0034640 (Phytolaccinic acid)

Structure for HMDB0034640 (Phytolaccinic acid)

3D Structure for HMDB0034640 (Phytolaccinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra