Summary

IMPPAT Phytochemical identifier: IMPHY012392

Phytochemical name: Mimonoside B

Synonymous chemical names:
mimonosides b

External chemical identifiers:
CID:164387

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OC(C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O)C1OCC(C(C1O)O)O

InChI:
InChI=1S/C63H102O29/c1-24-34(68)38(72)42(76)53(84-24)91-50-40(74)37(71)29(20-64)85-56(50)89-47-44(78)49(48-39(73)35(69)27(66)22-82-48)90-54(45(47)79)92-51-43(77)46(88-52-41(75)36(70)28(67)23-83-52)30(21-65)86-55(51)87-33-12-13-60(6)31(59(33,4)5)11-14-62(8)32(60)10-9-25-26-19-58(2,3)15-17-63(26,57(80)81)18-16-61(25,62)7/h9,24,26-56,64-79H,10-23H2,1-8H3,(H,80,81)

InChIKey:
WXICVNMUAGRJND-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))COCCCC6O))O))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, COC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CC(OC5OCCCC5OC5CCCCO5)CC(C5CCCCO5)O4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CC(OC4OCCCC4OC4CCCCO4)CC(C4CCCCO4)O3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(CC3CC(CC4CCCCC4CC4CCCCC4)CC(C4CCCCC4)C3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.146

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Chemical structure download