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Uralsaponin B

Properties

Image

Occurences in reactions

MNX_ID

MNXM145193

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₄₂H₆₂O₁₆

charge

mass

822.40379

reference

hmdb:HMDB0039310

InChIKey

KEIFOIQHFNUSQE-UHFFFAOYSA-N

InChI

InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)

SMILES

CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(C(=O)O)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0039310	Uralsaponin B 3 Hydroxy-11-oxoolean-12-en-30-Oic acid-3-O-glucuronopyranosyl-(1-3)glucuronopyranoside 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxyoxane-2-carboxylic acid 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,5-dihydroxyoxane-2-carboxylic acid 6-({2-carboxy-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate Minamestane Uralsaponin b
hmdb:HMDB39310	secondary/obsolete/fantasy identifier