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soyasaponin I

MNXM3714 is deprecated and here replaced by MNXM735023
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735023 Image of MNXM735023
referencechebi:62916
formulaC48H77O18
global charge-1
mol weight942.126
InChIKeyPTDAHAWQAGSZDD-IOVCITQVSA-M
InChIInChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 Image of MNXM735023
SMILES (mnx)[CH3:1][C@H:21]1[C@H:29]([OH:52])[C@@H:31]([OH:54])[C@@H:35]([OH:58])[C@H:40]([O:65][C@@H:37]2[C@@H:32]([OH:55])[C@@H:30]([OH:53])[C@@H:24]([CH2:19][OH:49])[O:62][C@H:41]2[O:66][C@@H:38]2[C@@H:34]([OH:57])[C@H:33]([OH:56])[C@@H:36]([C:39](=[O:59])[OH:60])[O:64][C@H:42]2[O:63][C@H:28]2[CH2:12][CH2:13][C@@:45]3([CH3:5])[C@@H:25]([CH2:11][CH2:14][C@:48]4([CH3:8])[C@@H:26]3[CH2:10][CH:9]=[C:22]3[C@@H:23]5[CH2:17][C:43]([CH3:2])([CH3:3])[CH2:18][C@@H:27]([OH:51])[C@:44]5([CH3:4])[CH2:15][CH2:16][C@:47]34[CH3:7])[C@@:46]2([CH3:6])[CH2:20][OH:50])[O:61]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62916
chebi:62916
PTDAHAWQAGSZDD-IOVCITQVSA-M 		soyasaponin I
soyasaponin I(1-)

kegg.compound:C08983
keggC:C08983
PTDAHAWQAGSZDD-IOVCITQVSA-N 		Soyasaponin I
hmdb:HMDB0034649
PTDAHAWQAGSZDD-IOVCITQVSA-N 		Soyasaponin I
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
(3b,22b)-22,24-Dihydroxyolean-12-en-3-yl a-L-rhamnopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-b-D-glucopyranosiduronate
(3b,22b)-22,24-Dihydroxyolean-12-en-3-yl a-L-rhamnopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-b-D-glucopyranosiduronic acid
(3beta,22beta)-22,24-Dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronate
(3beta,22beta)-22,24-Dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronate
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
(3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
(3beta,4beta,22beta)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
Soyasaponin 1
Soyasaponin BB
Soyasaponin b-I
Soysaponin I
soyasaponin I

seed.compound:cpd05879
seedM:cpd05879
PTDAHAWQAGSZDD-IOVCITQVSA-M 		Soyasaponin I
soyasaponin I

metacyc.compound:CPD-13255
metacycM:CPD-13255
PTDAHAWQAGSZDD-IOVCITQVSA-M 		soyasaponin I

CHEBI:9211
chebi:9211
PTDAHAWQAGSZDD-IOVCITQVSA-N 		soyasaponin I
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
Soyasaponin I
soyasaponin 1
soyasaponin Bb

hmdb:HMDB34649
keggC:M_C08983
seedM:M_cpd05879 		secondary/obsolete/fantasy identifier