Search MNXref
 Feedback

soyasaponin III

MNXM2729 is deprecated and here replaced by MNXM1371479
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371479 Image of MNXM1371479
referencechebi:62911
formulaC42H67O14
global charge-1
mol weight795.984
InChIKeyOKIHRVKXRCAJFQ-AHBDIROXSA-M
InChIInChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1
SMILESCC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
MNX internals
InChI (mnx)InChI=1/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 Image of MNXM1371479
SMILES (mnx)[CH3:1][C:37]1([CH3:2])[CH2:16][C@H:21]2[C:20]3=[CH:8][CH2:9][C@@H:24]4[C@@:39]5([CH3:4])[CH2:12][CH2:11][C@H:26]([O:54][C@H:36]6[C@H:33]([O:56][C@H:35]7[C@H:31]([OH:50])[C@@H:28]([OH:47])[C@@H:27]([OH:46])[C@@H:22]([CH2:18][OH:43])[O:53]7)[C@@H:30]([OH:49])[C@H:29]([OH:48])[C@@H:32]([C:34](=[O:51])[OH:52])[O:55]6)[C@:40]([CH3:5])([CH2:19][OH:44])[C@@H:23]5[CH2:10][CH2:13][C@@:42]4([CH3:7])[C@:41]3([CH3:6])[CH2:15][CH2:14][C@@:38]2([CH3:3])[C@H:25]([OH:45])[CH2:17]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62911
chebi:62911
OKIHRVKXRCAJFQ-AHBDIROXSA-M 		soyasaponin III
soyasaponin III(1-)

kegg.compound:C19865
keggC:C19865
OKIHRVKXRCAJFQ-AHBDIROXSA-N 		Soyasaponin III

CHEBI:62867
chebi:62867
OKIHRVKXRCAJFQ-AHBDIROXSA-N 		soyasaponin III
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid
(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid

metacyc.compound:CPD-13254
metacycM:CPD-13254
OKIHRVKXRCAJFQ-AHBDIROXSA-M 		soyasaponin III
(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl (2-O-beta-D-galactopyranosyl)-beta-D-glucopyranosiduronate

keggC:M_C19865 		secondary/obsolete/fantasy identifier