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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:26:29 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036311

Secondary Accession Numbers

HMDB36311

Metabolite Identification

Common Name

Centellasapogenol A

Description

Centellasapogenol A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Centellasapogenol A.

Structure

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


  Mrv0541 02241210512D          

 35 39  0  0  0  0            999 V2000
   -2.8557   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8557   -0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 26 27  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END

HMDB0036311
     RDKit          3D
Centellasapogenol A
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.3156    1.9832    2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.7113    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    0.9974    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8106    0.8331    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7266    0.4952   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7531   -2.7667    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7861    1.1352    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    2.2143    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END


  Mrv0541 02241210512D          

 35 39  0  0  0  0            999 V2000
   -2.8557   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 26 27  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036311

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
LBYASJQBHLSHBP-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.599306401891255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.195500845000001

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.553797876546366

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.689896435245892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7874825239119003

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.4941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036311
     RDKit          3D
Centellasapogenol A
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.3156    1.9832    2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.7113    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    2.7093    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.3011    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489   -0.2939   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.5283   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.2617   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    0.0878   -3.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -0.3717   -3.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -1.9277   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -2.1247   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.2841    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.9850    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.0146    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    0.4034   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.7708   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.9974    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.0252    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.3149    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -0.0557    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.8331    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.2751    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -0.8856    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -0.0608    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.3410   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -1.3478   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.7591   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    2.1157   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    0.8122   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.8027   -2.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.4952   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -0.4824   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -1.0385   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.3227    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -2.7667    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.9029    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.1352    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    2.2143    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    3.5350    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    3.1652   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.2155    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.3666    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.3431    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.2879   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    0.3374   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.9881   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -2.2551    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -2.6237   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -3.2163   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -1.9271   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -1.3782    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -2.9453    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.1040    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.9952   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    2.5807   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    1.9512    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.5511    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.0991   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    1.8949    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.4526    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    1.6457    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.2936    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.2369    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -2.0559    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -1.6422    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761   -1.8621    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -0.4415    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259    0.1392   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708   -1.6628   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    2.0084    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    2.8306   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    2.6286   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -0.1663   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    1.1414   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.1356   -3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    1.5069   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.3261   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.0278   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.4156   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -2.0279   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -2.8308    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -3.4052    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.2792   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 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
 16  2  1  0
 34 19  1  0
 15  6  1  0
 31 20  1  0
 34 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.331  -0.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.331  -2.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.995  -3.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.663  -2.398   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.663  -0.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.995  -0.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.328  -3.169   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.005  -2.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.005  -0.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.328  -0.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.335  -0.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.335   1.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.005   2.218   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.328   1.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.665  -0.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.993  -0.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.993   1.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.665   2.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.318   2.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.318   3.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.993   4.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.665   3.746   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.666  -0.082   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -3.169   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.767  -4.507   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.223  -4.507   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.995  -5.845   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.663   0.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.005   0.690   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.335  -1.628   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.331   0.679   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.221   5.845   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.765   5.845   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668   1.451   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.331  -0.864   0.000  0.00  0.00           O+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   30                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32   33                                             
CONECT   22   18   21                                                       
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3   27                                                       
CONECT   27   26                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   17   34   35                                                  
CONECT   32   21                                                            
CONECT   33   21                                                            
CONECT   34   31                                                            
CONECT   35   31                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0036311
HETATM    1  C1  UNL     1       4.316   1.983   2.081  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.642   1.711   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.699   2.709   0.210  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.190   0.301   0.532  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.049  -0.294  -0.849  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.573  -0.528  -1.223  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.380  -0.262  -2.652  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.365   0.088  -3.351  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.163  -0.372  -3.295  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.190  -1.928  -0.878  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.694  -2.125  -0.857  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.115  -1.284   0.255  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.462  -1.985   1.582  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.741   0.015   0.293  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.820   0.403  -0.337  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.416   1.771  -0.256  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.040   0.997   1.226  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.365   1.025   0.670  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.011  -0.315   1.081  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.479  -0.056   0.969  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.811   0.833   2.143  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.351  -1.275   1.151  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.811  -0.886   1.034  1.00  0.00           C  
HETATM   24  O3  UNL     1      -5.288  -0.061   1.994  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.102  -0.341  -0.312  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.253  -1.348  -1.264  1.00  0.00           O  
HETATM   27  C23 UNL     1      -4.177   0.759  -0.746  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.668   2.116  -0.271  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.339   0.812  -2.276  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.544   1.803  -2.843  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.727   0.495  -0.387  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.210  -0.482  -1.390  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.860  -1.038  -1.202  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.414  -1.323   0.201  1.00  0.00           C  
HETATM   35  C30 UNL     1      -0.753  -2.767   0.572  1.00  0.00           C  
HETATM   36  H1  UNL     1       3.669   2.903   2.152  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.786   1.135   2.565  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.265   2.214   2.608  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.786   3.535   0.942  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.462   3.165  -0.778  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.693   2.215   0.163  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.280   0.367   0.726  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.762  -0.343   1.310  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.531  -1.288  -0.818  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.562   0.337  -1.577  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.142  -0.988  -4.120  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.599  -2.255   0.093  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.595  -2.624  -1.640  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.547  -3.216  -0.694  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.234  -1.927  -1.848  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.195  -1.378   2.179  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.009  -2.945   1.393  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.587  -2.104   2.238  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.822   1.995  -1.291  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.753   2.581  -0.028  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.521   1.951   1.308  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.044   0.551   2.258  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.259   1.099  -0.438  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.934   1.895   0.967  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.707  -0.453   2.148  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.492   1.646   1.958  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.899   1.294   2.632  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.223   0.237   3.016  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.221  -2.056   0.403  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.245  -1.642   2.215  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.376  -1.862   1.122  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.918  -0.442   2.640  1.00  0.00           H  
HETATM   68  H33 UNL     1      -6.126   0.139  -0.250  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.171  -1.663  -1.337  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.402   2.008   0.583  1.00  0.00           H  
HETATM   71  H36 UNL     1      -3.865   2.831  -0.078  1.00  0.00           H  
HETATM   72  H37 UNL     1      -5.312   2.629  -1.050  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.239  -0.166  -2.734  1.00  0.00           H  
HETATM   74  H39 UNL     1      -5.397   1.141  -2.431  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.003   2.136  -3.645  1.00  0.00           H  
HETATM   76  H41 UNL     1      -2.245   1.507  -0.545  1.00  0.00           H  
HETATM   77  H42 UNL     1      -2.936  -1.326  -1.462  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.218  -0.028  -2.426  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.108  -0.416  -1.772  1.00  0.00           H  
HETATM   80  H45 UNL     1      -0.814  -2.028  -1.742  1.00  0.00           H  
HETATM   81  H46 UNL     1      -1.283  -2.831   1.542  1.00  0.00           H  
HETATM   82  H47 UNL     1       0.141  -3.405   0.735  1.00  0.00           H  
HETATM   83  H48 UNL     1      -1.288  -3.279  -0.269  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   16
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   10   15
CONECT    7    8    8    9
CONECT    9   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   34
CONECT   13   51   52   53
CONECT   14   15   15   17
CONECT   15   16
CONECT   16   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   34   60
CONECT   20   21   22   31
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   29   31
CONECT   28   70   71   72
CONECT   29   30   73   74
CONECT   30   75
CONECT   31   32   76
CONECT   32   33   77   78
CONECT   33   34   79   80
CONECT   34   35
CONECT   35   81   82   83
END

HMDB0036311
     RDKit          3D
Centellasapogenol A
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.3156    1.9832    2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.7113    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    2.7093    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.3011    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489   -0.2939   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.5283   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.2617   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    0.0878   -3.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -0.3717   -3.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -1.9277   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -2.1247   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.2841    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.9850    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.0146    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    0.4034   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.7708   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.9974    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.0252    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.3149    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -0.0557    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.8331    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.2751    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -0.8856    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -0.0608    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.3410   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -1.3478   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.7591   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    2.1157   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    0.8122   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.8027   -2.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.4952   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -0.4824   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -1.0385   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.3227    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -2.7667    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.9029    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.1352    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    2.2143    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    3.5350    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    3.1652   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.2155    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.3666    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.3431    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.2879   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    0.3374   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.9881   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -2.2551    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -2.6237   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -3.2163   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -1.9271   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -1.3782    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -2.9453    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.1040    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.9952   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    2.5807   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    1.9512    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.5511    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.0991   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    1.8949    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.4526    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    1.6457    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.2936    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.2369    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -2.0559    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -1.6422    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761   -1.8621    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -0.4415    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259    0.1392   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708   -1.6628   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    2.0084    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    2.8306   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    2.6286   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -0.1663   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    1.1414   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.1356   -3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    1.5069   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.3261   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.0278   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.4156   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -2.0279   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -2.8308    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -3.4052    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.2792   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 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
 16  2  1  0
 34 19  1  0
 15  6  1  0
 31 20  1  0
 34 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 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)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)

InChI Key

LBYASJQBHLSHBP-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036311)

Source

Endogenous

Endogenous (HMDB: HMDB0036311)

Plant

Plant (HMDB: HMDB0036311)

Animal

Animal (HMDB: HMDB0036311)

Exogenous

Food

Food (HMDB: HMDB0036311)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0036311)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036311)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036311)

Lipid metabolism pathway (HMDB: HMDB0036311)

Cellular process

Cell signaling (HMDB: HMDB0036311)

Biochemical process

Lipid transport (HMDB: HMDB0036311)

Role

Biological role

Energy source (HMDB: HMDB0036311)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036311)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 - 250 °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	0.0093 g/L	ALOGPS
logP	4.88	ALOGPS
logP	4.2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.69	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	136.49 m³·mol⁻¹	ChemAxon
Polarizability	56.6 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]+	211.833	31661259
DarkChem	[M-H]-	203.33	31661259
DeepCCS	[M-2H]-	249.028	30932474
DeepCCS	[M+Na]+	224.594	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	216.9	32859911
AllCCS	[M+NH4]+	219.7	32859911
AllCCS	[M+Na]+	220.1	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	219.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Centellasapogenol A	CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O	2875.8	Standard polar	33892256
Centellasapogenol A	CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O	3703.7	Standard non polar	33892256
Centellasapogenol A	CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O	4144.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Centellasapogenol A,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C2CCC13C	4085.0	Semi standard non polar	33892256
Centellasapogenol A,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C2CCC13C	4081.9	Semi standard non polar	33892256
Centellasapogenol A,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C2CCC13C	4086.8	Semi standard non polar	33892256
Centellasapogenol A,1TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O)C(C)(CO)C2CCC13C	4031.7	Semi standard non polar	33892256
Centellasapogenol A,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C2CCC13C	3927.6	Semi standard non polar	33892256
Centellasapogenol A,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C2CCC13C	4038.4	Semi standard non polar	33892256
Centellasapogenol A,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C2CCC13C	4051.2	Semi standard non polar	33892256
Centellasapogenol A,2TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C2CCC13C	3918.0	Semi standard non polar	33892256
Centellasapogenol A,2TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CCC13C	4040.4	Semi standard non polar	33892256
Centellasapogenol A,2TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C2CCC13C	3975.5	Semi standard non polar	33892256
Centellasapogenol A,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C2CCC13C	3884.7	Semi standard non polar	33892256
Centellasapogenol A,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C2CCC13C	3890.7	Semi standard non polar	33892256
Centellasapogenol A,3TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CCC13C	4005.3	Semi standard non polar	33892256
Centellasapogenol A,3TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CCC13C	3874.1	Semi standard non polar	33892256
Centellasapogenol A,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CCC13C	3869.5	Semi standard non polar	33892256
Centellasapogenol A,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C2CCC13C	4296.7	Semi standard non polar	33892256
Centellasapogenol A,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CCC13C	4288.9	Semi standard non polar	33892256
Centellasapogenol A,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	4323.2	Semi standard non polar	33892256
Centellasapogenol A,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O)C(C)(CO)C2CCC13C	4271.1	Semi standard non polar	33892256
Centellasapogenol A,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C2CCC13C	4354.5	Semi standard non polar	33892256
Centellasapogenol A,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CCC13C	4450.8	Semi standard non polar	33892256
Centellasapogenol A,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	4462.9	Semi standard non polar	33892256
Centellasapogenol A,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CCC13C	4357.4	Semi standard non polar	33892256
Centellasapogenol A,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	4454.9	Semi standard non polar	33892256
Centellasapogenol A,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	4425.3	Semi standard non polar	33892256
Centellasapogenol A,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CCC13C	4530.2	Semi standard non polar	33892256
Centellasapogenol A,3TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	4530.8	Semi standard non polar	33892256
Centellasapogenol A,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=C2C1)CCC1C2(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)C2CCC13C	4639.3	Semi standard non polar	33892256
Centellasapogenol A,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=C2C1)CCC1C2(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C	4522.6	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 - Centellasapogenol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0002900000-eba526ffdf6e17d508df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Centellasapogenol A GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2000249000-0179e403cfd53838da96	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Centellasapogenol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Centellasapogenol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 10V, Positive-QTOF	splash10-00dr-0000900000-b7c6c020774805a7e8c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 20V, Positive-QTOF	splash10-0umi-0000900000-31d06b6a16fa8bb7a1d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 40V, Positive-QTOF	splash10-01t9-2233900000-9d725f2e66c118e4242f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 10V, Negative-QTOF	splash10-000i-0000900000-225c1890a45dc7c836f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 20V, Negative-QTOF	splash10-07e3-0000900000-00f89da8dabac4c345f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 40V, Negative-QTOF	splash10-03di-1000900000-11418c3a91c8b0b10a69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 20V, Negative-QTOF	splash10-000i-0000900000-570a368d2ff856f278e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 40V, Negative-QTOF	splash10-000i-1000900000-91d31b61bf38fbd4c3a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 10V, Positive-QTOF	splash10-0079-0000900000-022e499d7c6382a70d5e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 20V, Positive-QTOF	splash10-0kki-0102900000-3d8793cec516e0472c0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasapogenol A 40V, Positive-QTOF	splash10-0kg9-3938100000-a08e3804ed966cc945f4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015180

KNApSAcK ID

Not Available

Chemspider ID

35014115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73196815

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 Centellasapogenol A (HMDB0036311)

MOL for HMDB0036311 (Centellasapogenol A)

3D MOL for HMDB0036311 (Centellasapogenol A)

3D SDF for HMDB0036311 (Centellasapogenol A)

3D-SDF for HMDB0036311 (Centellasapogenol A)

PDB for HMDB0036311 (Centellasapogenol A)

3D PDB for HMDB0036311 (Centellasapogenol A)

SMILES for HMDB0036311 (Centellasapogenol A)

INCHI for HMDB0036311 (Centellasapogenol A)

Structure for HMDB0036311 (Centellasapogenol A)

3D Structure for HMDB0036311 (Centellasapogenol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra