Summary

IMPPAT Phytochemical identifier: IMPHY014577

Phytochemical name: Trifolioside II

Synonymous chemical names:
trifolioside 2, trifolioside ii

External chemical identifiers:
CID:101616724

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C49H82O28/c1-19(9-7-11-21(3)16-67-49-43(77-47-39(65)35(61)29(55)23(5)71-47)41(33(59)27(15-51)73-49)75-45-37(63)31(57)25(53)18-69-45)8-6-10-20(2)12-13-66-48-42(76-46-38(64)34(60)28(54)22(4)70-46)40(32(58)26(14-50)72-48)74-44-36(62)30(56)24(52)17-68-44/h8,11-12,22-65H,6-7,9-10,13-18H2,1-5H3/b19-8+,20-12+,21-11+/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48+,49+/m0/s1

InChIKey:
HXKUTXGDCDCFCG-VHOOQRQJSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/C=C/CC/C=C/CC/C=C/CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))C)))))C)))))C)))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
C/C=C(/C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CCCC=CCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1)CCC=CCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1

Scaffold Graph/Node level:
C(CCCCCCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1)CCCCCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1

Scaffold Graph level:
C(CCCCCCCC1CCCC(CC2CCCCC2)C1CC1CCCCC1)CCCCCCC1CCCC(CC2CCCCC2)C1CC1CCCCC1

---

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-Likeness score: 1.175

---

Chemical structure download