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Melilotoside B

Properties

Image

Occurences in reactions

MNX_ID

MNXM127764

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

formula

C₄₁H₆₈O₁₂

charge

mass

752.47108

reference

chebi:169339

InChIKey

AXJVNOOPMFNEHF-UHFFFAOYSA-N

InChI

InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3

SMILES

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:169339 chebi:169339	Melilotoside B 2-[4,5-dihydroxy-2-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB0041465	Melilotoside B 2-[(4,5-dihydroxy-2-{[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}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB41465	secondary/obsolete/fantasy identifier