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Isothankunic acid

PropertiesImage
MNX_IDMNXM126972 Image of MNXM126972
referencechebi:191561
formulaC30H48O6
global charge0
mol weight504.708
InChIKeyBMPKVVLYKVNDQD-UHFFFAOYSA-N
InChIInChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C
MNX internals
InChI (mnx)InChI=1/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17?,18?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30? Image of MNXM126972
SMILES (mnx)[CH3:1][CH:17]1[CH2:9][CH2:12][C:29]2([C:24](=[O:34])[OH:35])[CH2:14][CH2:13][C:25]3([CH3:3])[C:19](=[CH:7][CH2:8][CH:20]4[C:26]5([CH3:4])[CH2:11][CH2:10][CH:21]([OH:32])[C:28]([CH3:6])([CH2:16][OH:31])[C:30]5([OH:36])[CH:22]([OH:33])[CH2:15][C:27]43[CH3:5])[CH:23]2[CH:18]1[CH3:2]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:191561
chebi:191561
BMPKVVLYKVNDQD-UHFFFAOYSA-N 		Isothankunic acid
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
hmdb:HMDB0040772
BMPKVVLYKVNDQD-UHFFFAOYSA-N 		Isothankunic acid
8,8a,10-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,7,8,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Isothankunate

hmdb:HMDB40772 		secondary/obsolete/fantasy identifier