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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:48:16 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035782

Secondary Accession Numbers

HMDB35782

Metabolite Identification

Common Name

Esculentic acid (Diplazium)

Description

10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

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


  Mrv0541 05061308422D          

 35 39  0  0  0  0            999 V2000
    2.9643    3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    3.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    5.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    3.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    3.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 12  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 32 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0248658
     RDKit          3D
Asiatic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.4545   -0.7978    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4158    0.2181    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7293   -0.7757    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -2.1086    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.3489    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1402    0.3048    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    0.5793    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.5610    2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.0163    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    2.3919   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4807    1.3891   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.6848   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -0.0478   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.7890   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -0.7479   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4422   -1.6919   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.9537    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -0.8913    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8920   -0.2918    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613   -0.3001    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -1.4470   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -1.5059    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    1.1894    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3451   -1.4753   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.2765   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2555   -1.3749   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0558   -1.3656   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -2.9399    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2174   -2.1859   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    2.1095    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    1.6904    2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    2.4679    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.0029    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.9412    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -0.4433    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    1.2715    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    2.7193    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.1410   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    3.2768   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    3.3735   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    1.5849   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.3730   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.4206   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.8799   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.5072   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.8260    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.3343    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767   -1.3231   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.1488   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -2.3354    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.0913   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -2.9920    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.9505    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.3455    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.0502    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4001    1.4811    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END


  Mrv0541 05061308422D          

 35 39  0  0  0  0            999 V2000
    2.9643    3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6081    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7515    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8088    3.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 12  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 32 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)

> <INCHI_KEY>
JXSVIVRDWWRQRT-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.63011346915526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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>
4.81

> <JCHEM_LOGP>
4.2261306460000005

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.553793907295333

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421269486

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.83419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asiatic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248658
     RDKit          3D
Asiatic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.4545   -0.7978    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4158    0.2181    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    0.3670   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -0.4173   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.2769   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    1.6144   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    2.6308   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.7295   -3.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -0.3646   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -0.5499   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.7757    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -2.1086    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.3489    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.3063    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.4867    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.3048    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    0.5793    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.5610    2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.0163    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    2.3919   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    3.0677    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    1.3891   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.6848   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -0.0478   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.7890   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -0.7479   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -0.7511   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.2623   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.6919   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.9537    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -0.8913    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.5191    2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.4139    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -0.3870    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.2918    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613   -0.3001    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -1.4470   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -1.5059    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    1.1894    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.1019   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    1.4514   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -1.4753   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.2765   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.6252   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    0.1644   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.3749   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.3772   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -1.3656   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -2.9399    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.2162    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -2.1859   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    2.1095    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    1.6904    2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    2.4679    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.0029    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.9412    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -0.4433    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    1.2715    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    2.7193    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.1410   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    3.2768   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    3.3735   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    1.5849   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.3730   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.4206   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.8799   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.5072   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.8260    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.3343    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767   -1.3231   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.1488   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -2.3354    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.0913   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -2.9920    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.9505    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.3455    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.0502    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -2.5899    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.4811    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -1.4411    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.3098    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.4438    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.0427    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 33  5  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  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       5.533   5.606   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.866   7.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.469   8.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.997   6.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.101   6.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.502   4.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.199   7.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.135   7.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.200   3.296   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.136   5.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.802   4.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.866   2.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.135   3.296   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.199   2.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.802   9.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.987   8.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.200   4.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.866   5.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.199   5.606   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.136  10.226   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.136   7.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.469   7.146   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.532   4.836   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.470   9.456   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.532   1.756   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.802   7.916   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.470   7.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.135   4.836   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.469   5.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.532   3.296   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.976   7.004   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.136  11.766   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.803  10.226   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.199   0.986   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.866   0.986   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   19                                                       
CONECT    8    7   22                                                       
CONECT    9   12   17                                                       
CONECT   10   11   21                                                       
CONECT   11   10   29                                                       
CONECT   12    9   30                                                       
CONECT   13   14   28                                                       
CONECT   14   13   30                                                       
CONECT   15   20   26                                                       
CONECT   16   27   31                                                       
CONECT   17    1    9   18                                                  
CONECT   18    2   17   23                                                  
CONECT   19    7   23   28                                                  
CONECT   20   15   24   32                                                  
CONECT   21   10   26   27                                                  
CONECT   22    8   26   29                                                  
CONECT   23   18   19   30                                                  
CONECT   24   20   27   33                                                  
CONECT   25   30   34   35                                                  
CONECT   26    3   15   21   22                                             
CONECT   27    4   16   21   24                                             
CONECT   28    5   13   19   29                                             
CONECT   29    6   11   22   28                                             
CONECT   30   12   14   23   25                                             
CONECT   31   16                                                            
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   25                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0248658
HETATM    1  C1  UNL     1      -6.455  -0.798   0.864  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.416   0.218   0.455  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.458   0.367  -1.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.382  -0.417  -1.733  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.040   0.277  -1.379  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.227   1.614  -2.028  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.189   2.631  -1.309  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.436   1.730  -3.380  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.898  -0.365  -2.022  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.602  -0.550  -1.306  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.729  -0.776   0.161  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.521  -2.109   0.253  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.618   0.349   0.577  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.120   1.306   1.299  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.275   1.487   1.813  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.140   0.305   1.538  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.492   0.579   0.946  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.538   0.561   2.080  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.591   2.016   0.466  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.816   2.392  -0.281  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.752   3.068   0.561  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.481   1.389  -1.138  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.866   1.685  -1.123  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.221  -0.048  -0.803  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.116  -0.789  -2.171  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.363  -0.748  -0.146  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.515  -0.751  -0.974  1.00  0.00           O  
HETATM   28  C23 UNL     1       2.863  -0.262  -0.208  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.442  -1.692  -0.194  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.429  -1.954   0.827  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.380  -0.891   1.067  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.269  -1.519   2.354  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.037   0.414   0.120  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.039  -0.387   0.837  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.892  -0.292   2.316  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.361  -0.300   1.268  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.732  -1.447  -0.009  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.041  -1.506   1.623  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.559   1.189   0.995  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.429   0.102  -1.479  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.258   1.451  -1.282  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.345  -1.475  -1.480  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.510  -0.277  -2.819  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.381   2.625  -3.833  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.693   0.164  -3.011  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.255  -1.375  -2.407  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.038   0.377  -1.566  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.056  -1.366  -1.810  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.830  -2.940   0.109  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.022  -2.216   1.226  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.217  -2.186  -0.606  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.864   2.109   1.568  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.114   1.690   2.923  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.661   2.468   1.466  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.419  -0.003   2.629  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.945   0.941   2.976  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.828  -0.443   2.366  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.333   1.271   1.966  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.548   2.719   1.346  1.00  0.00           H  
HETATM   60  H25 UNL     1       1.725   2.141  -0.223  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.491   3.277  -0.925  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.466   3.374  -0.063  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.202   1.585  -2.196  1.00  0.00           H  
HETATM   64  H29 UNL     1       6.305   1.373  -1.955  1.00  0.00           H  
HETATM   65  H30 UNL     1       3.186  -0.421  -2.672  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.052  -1.880  -1.998  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.974  -0.507  -2.811  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.223  -1.826   0.054  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.647  -0.334   0.863  1.00  0.00           H  
HETATM   70  H35 UNL     1       7.177  -1.323  -0.511  1.00  0.00           H  
HETATM   71  H36 UNL     1       2.194   0.149  -1.055  1.00  0.00           H  
HETATM   72  H37 UNL     1       3.336  -2.335   0.037  1.00  0.00           H  
HETATM   73  H38 UNL     1       2.099  -2.091  -1.182  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.041  -2.992   0.826  1.00  0.00           H  
HETATM   75  H40 UNL     1       2.015  -1.951   1.810  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.475  -1.346   3.193  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.180  -1.050   2.645  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.378  -2.590   2.284  1.00  0.00           H  
HETATM   79  H44 UNL     1      -3.400   1.481   0.297  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.160  -1.441   0.550  1.00  0.00           H  
HETATM   81  H46 UNL     1      -3.647  -1.310   2.741  1.00  0.00           H  
HETATM   82  H47 UNL     1      -3.166   0.444   2.673  1.00  0.00           H  
HETATM   83  H48 UNL     1      -4.881  -0.043   2.799  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   34   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    9   33
CONECT    6    7    7    8
CONECT    8   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   31
CONECT   12   49   50   51
CONECT   13   14   14   33
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   31   55
CONECT   17   18   19   28
CONECT   18   56   57   58
CONECT   19   20   59   60
CONECT   20   21   22   61
CONECT   21   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   26   28
CONECT   25   65   66   67
CONECT   26   27   68   69
CONECT   27   70
CONECT   28   29   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32
CONECT   32   76   77   78
CONECT   33   34   79
CONECT   34   35   80
CONECT   35   81   82   83
END

HMDB0248658
     RDKit          3D
Asiatic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
   -6.4545   -0.7978    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4158    0.2181    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    0.3670   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -0.4173   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.2769   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    1.6144   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    2.6308   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.7295   -3.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -0.3646   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -0.5499   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.7757    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -2.1086    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.3489    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.3063    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.4867    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.3048    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    0.5793    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.5610    2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.0163    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    2.3919   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    3.0677    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    1.3891   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.6848   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -0.0478   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.7890   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -0.7479   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -0.7511   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.2623   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.6919   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.9537    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -0.8913    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.5191    2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.4139    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -0.3870    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.2918    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613   -0.3001    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -1.4470   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -1.5059    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    1.1894    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.1019   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    1.4514   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -1.4753   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.2765   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.6252   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    0.1644   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.3749   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.3772   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -1.3656   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -2.9399    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.2162    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -2.1859   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    2.1095    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    1.6904    2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    2.4679    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.0029    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.9412    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -0.4433    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    1.2715    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    2.7193    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.1410   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    3.2768   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    3.3735   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    1.5849   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.3730   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.4206   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.8799   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.5072   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.8260    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.3343    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767   -1.3231   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.1488   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -2.3354    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.0913   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -2.9920    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.9505    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.3455    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.0502    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -2.5899    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.4811    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -1.4411    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.3098    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.4438    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.0427    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 33  5  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10,11-Dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
Esculentate (diplazium)	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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

asiatic acid

CAS Registry Number

76964-07-3

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)

InChI Key

JXSVIVRDWWRQRT-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
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 °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	0.011 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.83 m³·mol⁻¹	ChemAxon
Polarizability	56.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	211.153	31661259
DarkChem	[M-H]-	202.56	31661259
DeepCCS	[M-2H]-	249.709	30932474
DeepCCS	[M+Na]+	225.263	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	214.6	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Esculentic acid (Diplazium)	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O	3052.4	Standard polar	33892256
Esculentic acid (Diplazium)	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O	3604.0	Standard non polar	33892256
Esculentic acid (Diplazium)	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O	4212.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Esculentic acid (Diplazium),1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	4188.4	Semi standard non polar	33892256
Esculentic acid (Diplazium),1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4190.9	Semi standard non polar	33892256
Esculentic acid (Diplazium),1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4181.8	Semi standard non polar	33892256
Esculentic acid (Diplazium),1TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	4092.7	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	4072.3	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4201.6	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4207.9	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4074.8	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4203.0	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TMS,isomer #6	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4122.2	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4017.6	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4021.5	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4182.9	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	4016.8	Semi standard non polar	33892256
Esculentic acid (Diplazium),4TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1C	3980.1	Semi standard non polar	33892256
Esculentic acid (Diplazium),1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	4405.0	Semi standard non polar	33892256
Esculentic acid (Diplazium),1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4409.5	Semi standard non polar	33892256
Esculentic acid (Diplazium),1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4421.5	Semi standard non polar	33892256
Esculentic acid (Diplazium),1TBDMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C	4342.0	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1C	4523.4	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4633.6	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4643.1	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TBDMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4531.8	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TBDMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4640.7	Semi standard non polar	33892256
Esculentic acid (Diplazium),2TBDMS,isomer #6	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4582.8	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1C	4654.5	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4652.6	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4813.7	Semi standard non polar	33892256
Esculentic acid (Diplazium),3TBDMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1C	4668.1	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 - Esculentic acid (Diplazium) GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-1002900000-3509f4eb5cbfeb47ea78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Esculentic acid (Diplazium) GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2000139000-c1d450a2a7a6dc4b0457	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Esculentic acid (Diplazium) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Esculentic acid (Diplazium) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Esculentic acid (Diplazium) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) LC-ESI-QTOF , negative-QTOF	splash10-000i-0000900000-3283f3a6fdc1f8a664da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) LC-ESI-QTOF , negative-QTOF	splash10-000i-0000900000-baec48f0cfa32ffc5615	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) LC-ESI-QTOF , negative-QTOF	splash10-000i-0000900000-76fefa4e9e70b86438fc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) Linear Ion Trap , negative-QTOF	splash10-0a4i-0003900000-bc4bc63229c155c0d500	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) LC-ESI-TOF , negative-QTOF	splash10-000i-0000910000-df7ce2b45192539f1338	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) LC-ESI-TOF , negative-QTOF	splash10-000i-0000900000-b0d9347334d99f0e9638	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) 20V, Negative-QTOF	splash10-000i-0000900000-2ba5cd05ea9754b2c37b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) 10V, Negative-QTOF	splash10-000i-0000900000-91de7443b778ac044466	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) 40V, Negative-QTOF	splash10-000i-0000900000-5f94b39114e234c1fb4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) 10V, Negative-QTOF	splash10-000i-0000900000-3283f3a6fdc1f8a664da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) 20V, Negative-QTOF	splash10-000i-0000900000-baec48f0cfa32ffc5615	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) 40V, Negative-QTOF	splash10-000i-0000900000-76fefa4e9e70b86438fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) LC-ESI-QTOF , positive-QTOF	splash10-03di-0000090000-d986660f9cea818e4187	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) LC-ESI-QTOF , positive-QTOF	splash10-03di-0000090000-674e929a4fe088853f54	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) Linear Ion Trap , positive-QTOF	splash10-0pb9-0253900000-bcdf6ed164092195b34b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) Linear Ion Trap , positive-QTOF	splash10-0f9i-0022900000-9d1109c5913d16553195	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) Linear Ion Trap , positive-QTOF	splash10-014i-0000900000-76bcb23bd6e843a24555	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esculentic acid (Diplazium) Linear Ion Trap , positive-QTOF	splash10-014i-0000900000-c8cf68c7c7337b89d192	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Diplazium) 10V, Negative-QTOF	splash10-000i-0000900000-da8204c2688cd58099c0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Diplazium) 20V, Negative-QTOF	splash10-02bu-0000900000-2ec7163c25cff3f73cb0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Diplazium) 40V, Negative-QTOF	splash10-03di-1000900000-d701ce94f1b5864470e5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Diplazium) 10V, Negative-QTOF	splash10-000i-0000900000-da8204c2688cd58099c0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Diplazium) 20V, Negative-QTOF	splash10-02bu-0000900000-2ec7163c25cff3f73cb0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Diplazium) 40V, Negative-QTOF	splash10-03di-1000900000-d701ce94f1b5864470e5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Diplazium) 10V, Negative-QTOF	splash10-000i-0000900000-da8204c2688cd58099c0	2015-04-25	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

261424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

296191

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 Esculentic acid (Diplazium) (HMDB0035782)

MOL for HMDB0035782 (Esculentic acid (Diplazium))

3D MOL for HMDB0035782 (Esculentic acid (Diplazium))

3D SDF for HMDB0035782 (Esculentic acid (Diplazium))

3D-SDF for HMDB0035782 (Esculentic acid (Diplazium))

PDB for HMDB0035782 (Esculentic acid (Diplazium))

3D PDB for HMDB0035782 (Esculentic acid (Diplazium))

SMILES for HMDB0035782 (Esculentic acid (Diplazium))

INCHI for HMDB0035782 (Esculentic acid (Diplazium))

Structure for HMDB0035782 (Esculentic acid (Diplazium))

3D Structure for HMDB0035782 (Esculentic acid (Diplazium))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra