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Centellasaponin A

PropertiesImage
MNX_IDMNXM120401 Image of MNXM120401
referencehmdb:HMDB0040120
formulaC48H78O19
global charge0
mol weight959.133
InChIKeyUKZNRIQOGQPWHP-UHFFFAOYSA-N
InChIInChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3
SMILESCC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4=C4CCC6C7(C)CC(O)C(O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3/t21?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,48? Image of MNXM120401
SMILES (mnx)[CH3:1][CH:21]1[CH:29]([OH:52])[CH:31]([OH:54])[CH:34]([OH:57])[CH:40]([O:66][CH:37]2[CH:25]([CH2:18][OH:49])[O:64][CH:39]([O:62][CH2:19][CH:26]3[CH:30]([OH:53])[CH:32]([OH:55])[CH:35]([OH:58])[CH:41]([O:67][C:42]([C:48]45[CH2:14][CH2:12][C:43]([CH3:2])([CH3:3])[CH2:16][C:23]4=[C:22]4[CH2:8][CH2:9][CH:28]6[C:44]7([CH3:4])[CH2:17][CH:24]([OH:51])[CH:38]([OH:60])[C:45]([CH3:5])([CH2:20][OH:50])[CH:27]7[CH2:10][CH2:11][C:47]6([CH3:7])[C:46]4([CH3:6])[CH2:13][CH2:15]5)=[O:61])[O:65]3)[CH:36]([OH:59])[CH:33]2[OH:56])[O:63]1
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
hmdb:HMDB0040120
UKZNRIQOGQPWHP-UHFFFAOYSA-N 		Centellasaponin A
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 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
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 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
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 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-carboxylate

hmdb:HMDB40120 		secondary/obsolete/fantasy identifier