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22-Angeloyltheasapogenol A

PropertiesImage
MNX_IDMNXM117051 Image of MNXM117051
referencechebi:188105
formulaC35H56O7
global charge0
mol weight588.826
InChIKeyBKBHDJLHSWOMFP-UKWGHVSLSA-N
InChIInChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-
SMILESC/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO
MNX internals
InChI (mnx)InChI=1/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-/t22?,23?,24?,25?,26?,27?,28?,31?,32?,33?,34?,35? Image of MNXM117051
SMILES (mnx)[CH3:1]/[CH:9]=[C:20](/[CH3:2])[C:29](=[O:41])[O:42][CH:28]1[CH:27]([OH:40])[C:30]([CH3:3])([CH3:4])[CH2:16][CH:22]2[C:21]3=[CH:10][CH2:11][CH:24]4[C:31]5([CH3:5])[CH2:14][CH2:13][CH:25]([OH:38])[C:32]([CH3:6])([CH2:18][OH:36])[CH:23]5[CH2:12][CH2:15][C:33]4([CH3:7])[C:34]3([CH3:8])[CH2:17][CH:26]([OH:39])[C:35]21[CH2:19][OH:37]
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:188105
chebi:188105
BKBHDJLHSWOMFP-UKWGHVSLSA-N 		22-Angeloyltheasapogenol A
[3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate
hmdb:HMDB0032831
BKBHDJLHSWOMFP-UKWGHVSLSA-N 		22-Angeloyltheasapogenol A
3,5,10-Trihydroxy-4a,9-bis(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,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoic acid
3,5,10-trihydroxy-4a,9-bis(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,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate
3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

hmdb:HMDB32831 		secondary/obsolete/fantasy identifier