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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:44 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035118

Secondary Accession Numbers

HMDB35118

Metabolite Identification

Common Name

Madasiatic acid

Description

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

Structure

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


  Mrv0541 05061308142D          

 35 39  0  0  0  0            999 V2000
    2.5424   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    3.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5423    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4590    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0300    3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2568    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1134    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    5.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    4.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 10  1  0  0  0  0
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 18  8  2  0  0  0  0
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 21  9  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
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 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
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 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
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 30 11  1  0  0  0  0
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 30 25  1  0  0  0  0
 31 19  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

HMDB0035118
     RDKit          3D
Madasiatic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.9231    0.3018    2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.5152    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    1.7203    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.0201   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    0.8433   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.6208   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 82  1  0
 35 83  1  0
M  END


  Mrv0541 05061308142D          

 35 39  0  0  0  0            999 V2000
    2.5424   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 22 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  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 11  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  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>
HMDB0035118

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)

> <INCHI_KEY>
WRACWYWAPQQRKC-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.519910563081346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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>
4.36

> <JCHEM_LOGP>
4.198137005666666

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.601234720258148

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644743565328604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8458062471948384

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.65199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035118
     RDKit          3D
Madasiatic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.9231    0.3018    2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.5152    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    1.7203    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.0201   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    0.8433   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.6208   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    1.3468   -1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -0.4474   -2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.1751   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.8058   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.5458   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.5838   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.5491    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.6448    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.7637    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.1432    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.0141    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    0.7928    2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -1.3061    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -0.8947    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -2.1298    2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -0.1162    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -1.0279    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.8712    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    2.3096    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    0.8018   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    0.6520   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.0893   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.6092   -2.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.0086   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.7749   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -2.2420   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.4322   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.7032    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -1.4896    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.9071    3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.7632    3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    0.6545    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    0.7571    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.5815    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    1.6895    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.6283   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    2.7454   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -1.0173   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.8546   -3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.3037   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.8927   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.5667   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.4570   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -1.8535   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -1.1239   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -0.6320    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.2696    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -1.8362    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.9251    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    1.3207    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    1.4905    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.0964    3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.9091    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.8855    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -0.4270    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -2.5368    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181    0.4734    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701   -0.7499    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    2.3338    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    2.9218   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    2.8601    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755    1.6862   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4609    0.8879   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -0.1709   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.6683   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.0864   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    0.0195   -3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.3413   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    1.0919   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -2.4404   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.8712   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.6910    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -1.2565   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -1.3755    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -0.8220    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -2.1664   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -2.1533    1.0980 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
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 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
 27 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
 26 70  1  0
 27 71  1  0
 28 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       4.746  -1.306   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.078   0.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.267   9.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.246   9.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.923   4.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.078   6.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.670   4.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.745   2.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.589   3.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.079   1.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.079   2.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.412   5.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.746   4.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.256   4.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.745   7.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.746   0.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.412   1.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.078   3.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.589   7.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.590   5.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.589   4.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.412   2.544   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.923   7.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.590   7.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.079   4.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.256   7.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.923   5.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.078   4.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.745   5.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.746   3.314   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.589   9.474   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.924   4.854   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.924   7.934   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.079   5.624   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.413   3.314   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   18                                                       
CONECT    9    8   21                                                       
CONECT   10   11   16                                                       
CONECT   11   10   30                                                       
CONECT   12   13   28                                                       
CONECT   13   12   30                                                       
CONECT   14   20   27                                                       
CONECT   15   19   29                                                       
CONECT   16    1   10   17                                                  
CONECT   17    2   16   22                                                  
CONECT   18    8   22   28                                                  
CONECT   19   15   23   31                                                  
CONECT   20   14   24   32                                                  
CONECT   21    9   27   29                                                  
CONECT   22   17   18   30                                                  
CONECT   23   19   26   27                                                  
CONECT   24   20   26   33                                                  
CONECT   25   30   34   35                                                  
CONECT   26    3    4   23   24                                             
CONECT   27    5   14   21   23                                             
CONECT   28    6   12   18   29                                             
CONECT   29    7   15   21   28                                             
CONECT   30   11   13   22   25                                             
CONECT   31   19                                                            
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    HMDB0035118
HETATM    1  C1  UNL     1       4.923   0.302   2.999  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.762   0.515   1.497  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.901   1.720   1.320  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.772   2.020  -0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.550   0.843  -1.028  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.834   0.621  -1.749  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.851   1.347  -1.607  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.909  -0.447  -2.626  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.531   1.175  -2.061  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.124   0.806  -1.767  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.915  -0.546  -1.143  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.445  -1.584  -2.107  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.806  -0.549   0.070  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.359  -0.645   1.288  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.089  -0.764   1.616  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.866  -0.143   0.510  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.328  -0.014   0.818  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.349   0.793   2.129  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.014  -1.306   1.164  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.338  -0.895   1.832  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.970  -2.130   2.128  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.199  -0.116   0.926  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.043  -1.028   0.247  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.544   0.871   0.017  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.753   2.310   0.517  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.401   0.802  -1.266  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.097   0.652  -0.263  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.842  -0.089  -1.558  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.372   0.609  -2.673  1.00  0.00           O  
HETATM   30  C25 UNL     1      -1.339  -0.009  -1.836  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.530  -0.775  -0.799  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.901  -2.242  -0.862  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.256  -0.432  -0.279  1.00  0.00           C  
HETATM   34  C29 UNL     1       4.201  -0.703   0.823  1.00  0.00           C  
HETATM   35  C30 UNL     1       5.419  -1.490   0.289  1.00  0.00           C  
HETATM   36  H1  UNL     1       4.192   0.907   3.580  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.757  -0.763   3.259  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.926   0.654   3.315  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.757   0.757   1.070  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.468   2.581   1.790  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.938   1.690   1.869  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.667   2.628  -0.439  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.912   2.745  -0.241  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.758  -1.017  -2.624  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.857   0.855  -3.098  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.526   2.304  -2.181  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.577   0.893  -2.754  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.739   1.567  -1.034  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.897  -2.457  -1.638  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.670  -1.854  -2.878  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.262  -1.124  -2.737  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.059  -0.632   2.115  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.277  -0.270   2.592  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.284  -1.836   1.786  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.494   0.925   0.439  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.276   1.321   2.301  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.500   1.490   2.180  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.227   0.096   3.012  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.486  -1.909   1.919  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.340  -1.886   0.271  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.181  -0.427   2.813  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.178  -2.537   1.246  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.918   0.473   1.570  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.970  -0.750   0.233  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.281   2.334   1.486  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.372   2.922  -0.171  1.00  0.00           H  
HETATM   67  H32 UNL     1      -3.766   2.860   0.542  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.276   1.686  -1.890  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.461   0.888  -0.870  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.356  -0.171  -1.742  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.623   1.668  -0.418  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.254  -1.086  -1.602  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.182   0.020  -3.445  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.176  -0.341  -2.855  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.129   1.092  -1.678  1.00  0.00           H  
HETATM   76  H41 UNL     1      -1.740  -2.440  -1.574  1.00  0.00           H  
HETATM   77  H42 UNL     1      -0.057  -2.871  -1.275  1.00  0.00           H  
HETATM   78  H43 UNL     1      -1.094  -2.691   0.132  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.415  -1.256  -1.041  1.00  0.00           H  
HETATM   80  H45 UNL     1       3.802  -1.376   1.610  1.00  0.00           H  
HETATM   81  H46 UNL     1       6.236  -0.822   0.011  1.00  0.00           H  
HETATM   82  H47 UNL     1       5.062  -2.166  -0.494  1.00  0.00           H  
HETATM   83  H48 UNL     1       5.838  -2.153   1.098  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   27
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   27
CONECT   25   65   66   67
CONECT   26   68   69   70
CONECT   27   28   71
CONECT   28   29   30   72
CONECT   29   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

HMDB0035118
     RDKit          3D
Madasiatic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    4.9231    0.3018    2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.5152    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    1.7203    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.0201   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    0.8433   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.6208   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    1.3468   -1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -0.4474   -2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.1751   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.8058   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.5458   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.5838   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.5491    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.6448    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.7637    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.1432    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.0141    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    0.7928    2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -1.3061    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -0.8947    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -2.1298    2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -0.1162    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -1.0279    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.8712    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    2.3096    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    0.8018   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    0.6520   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.0893   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.6092   -2.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.0086   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.7749   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -2.2420   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.4322   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.7032    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -1.4896    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.9071    3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.7632    3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    0.6545    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    0.7571    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.5815    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    1.6895    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.6283   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    2.7454   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -1.0173   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.8546   -3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.3037   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.8927   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.5667   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.4570   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -1.8535   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -1.1239   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -0.6320    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.2696    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -1.8362    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.9251    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    1.3207    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    1.4905    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.0964    3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.9091    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.8855    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -0.4270    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -2.5368    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181    0.4734    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701   -0.7499    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    2.3338    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    2.9218   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    2.8601    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755    1.6862   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4609    0.8879   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -0.1709   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.6683   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.0864   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    0.0195   -3.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.3413   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    1.0919   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -2.4404   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.8712   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.6910    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -1.2565   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -1.3755    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -0.8220    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -2.1664   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -2.1533    1.0980 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
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 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
 27 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
 26 70  1  0
 27 71  1  0
 28 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
Madasiatate	Generator
8,10,11-Trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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

8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

26532-66-1

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)

InChI Key

WRACWYWAPQQRKC-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
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035118)
Cell membrane (HMDB: HMDB0035118)

Cellular substructure

Extracellular (HMDB: HMDB0035118)
Membrane (HMDB: HMDB0035118)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035118)

Source

Endogenous

Endogenous (HMDB: HMDB0035118)

Plant

Plant (HMDB: HMDB0035118)

Animal

Animal (HMDB: HMDB0035118)

Exogenous

Food

Food (HMDB: HMDB0035118)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035118)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035118)

Cellular process

Cell signaling (HMDB: HMDB0035118)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035118)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035118)

Nutrient

Nutrient (HMDB: HMDB0035118)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035118)

Emulsifier (HMDB: HMDB0035118)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	248 - 250 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.069 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.36	ALOGPS
logP	4.2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.64	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	1	ChemAxon
Refractivity	136.65 m³·mol⁻¹	ChemAxon
Polarizability	56.52 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]+	211.032	31661259
DarkChem	[M-H]-	202.856	31661259
DeepCCS	[M-2H]-	250.057	30932474
DeepCCS	[M+Na]+	225.595	30932474
AllCCS	[M+H]+	217.8	32859911
AllCCS	[M+H-H2O]+	216.2	32859911
AllCCS	[M+NH4]+	219.2	32859911
AllCCS	[M+Na]+	219.6	32859911
AllCCS	[M-H]-	213.5	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	218.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Madasiatic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O	3245.3	Standard polar	33892256
Madasiatic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O	3492.6	Standard non polar	33892256
Madasiatic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O	4098.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Madasiatic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C5C(O)CC43C)C2C1C	4133.0	Semi standard non polar	33892256
Madasiatic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C5C(O)CC43C)C2C1C	4147.2	Semi standard non polar	33892256
Madasiatic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4146.4	Semi standard non polar	33892256
Madasiatic acid,1TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC43C)C2C1C	4039.1	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4053.4	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4199.0	Semi standard non polar	33892256
Madasiatic acid,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4124.1	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4059.3	Semi standard non polar	33892256
Madasiatic acid,2TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4155.6	Semi standard non polar	33892256
Madasiatic acid,2TMS,isomer #6	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4089.7	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4017.9	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	3939.6	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4099.4	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	3960.4	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C)CC43C)C2C1C	3918.1	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4350.6	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4367.0	Semi standard non polar	33892256
Madasiatic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4365.5	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4292.0	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4512.4	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4642.2	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4556.7	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4525.3	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4596.1	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4541.8	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O)CC43C)C2C1C	4677.8	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4575.2	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4746.2	Semi standard non polar	33892256
Madasiatic acid,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)(C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4607.3	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 - Madasiatic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-1112900000-80c1735485a8dbb8c124	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madasiatic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2022149000-58ded0a54410687014ea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Madasiatic acid 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 - Madasiatic acid 10V, Positive-QTOF	splash10-0fki-0000900000-7dfa31e7a422740ba469	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 20V, Positive-QTOF	splash10-0umi-0000900000-25b7299263b04573a262	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 40V, Positive-QTOF	splash10-004i-3131900000-ae5a54b7f6b71a57dfb8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 10V, Negative-QTOF	splash10-000i-0000900000-cdae1bb834b6f4d5bf72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 20V, Negative-QTOF	splash10-00p3-0000900000-9cd94e9dd7a28de54dc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 40V, Negative-QTOF	splash10-004i-1000900000-ec29e69ec48ae970f67f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 10V, Positive-QTOF	splash10-000i-0000900000-8dbe369b6bb1f4981fbb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 20V, Positive-QTOF	splash10-00bi-0102900000-0e1263c3cec9837700c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 40V, Positive-QTOF	splash10-000f-7912000000-11035ff2b91b0a09bb0a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 20V, Negative-QTOF	splash10-000i-0000900000-4872421d4d4ab1848f79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Madasiatic acid 40V, Negative-QTOF	splash10-000i-0000900000-6e83eb0b8a21af593af6	2021-09-24	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

FDB013751

KNApSAcK ID

C00051417

Chemspider ID

16161196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23132225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847781

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 Madasiatic acid (HMDB0035118)

MOL for HMDB0035118 (Madasiatic acid)

3D MOL for HMDB0035118 (Madasiatic acid)

3D SDF for HMDB0035118 (Madasiatic acid)

3D-SDF for HMDB0035118 (Madasiatic acid)

PDB for HMDB0035118 (Madasiatic acid)

3D PDB for HMDB0035118 (Madasiatic acid)

SMILES for HMDB0035118 (Madasiatic acid)

INCHI for HMDB0035118 (Madasiatic acid)

Structure for HMDB0035118 (Madasiatic acid)

3D Structure for HMDB0035118 (Madasiatic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra