Summary

IMPPAT Phytochemical identifier: IMPHY012680

Phytochemical name: Merremoside B

Synonymous chemical names:
merremoside b

External chemical identifiers:
CID:3082731

---

Chemical structure information

SMILES:
CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC3C(OC(O1)C(O)C3O)C)OC(C)C2OC1OC(C)C(C(C1OC(=O)C(C)C)O)OC1OC(C)C(C(C1O)O)OC(=O)C(C)C)O

InChI:
InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-36(55)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-28(9)40(41)68-48-42(65-44(57)24(4)5)35(54)39(27(8)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3

InChIKey:
VTTAWLYKUVJDMQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCCOCCOCO%21)CO)C6O)))))C))))OCC)C6OCOCC)CCC6OC=O)CC)C)))))O))OCOCC)CCC6O))O))OC=O)CC)C))))))))))))))))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCC(CC2)CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(C1)C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.405

---

Chemical structure download