Summary

IMPPAT Phytochemical identifier: IMPHY002409

Phytochemical name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,5R,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-

Synonymous chemical names:
butyroside c

External chemical identifiers:
CID:101691097

---

Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)C)C

InChI:
InChI=1S/C58H92O28/c1-21-30(64)32(66)36(70)48(79-21)82-41-28(63)19-77-47(39(41)73)81-40-22(2)80-49(38(72)35(40)69)84-43-31(65)27(62)18-78-51(43)86-52(76)58-13-11-53(3,4)15-24(58)23-9-10-29-54(5)16-26(61)45(85-50-37(71)33(67)34(68)42(83-50)46(74)75)55(6,20-59)44(54)25(60)17-57(29,8)56(23,7)12-14-58/h9,21-22,24-45,47-51,59-73H,10-20H2,1-8H3,(H,74,75)/t21-,22-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58-/m0/s1

InChIKey:
OMFMRYFFZXXOPU-NHVOMZCTSA-N

DeepSMILES:
OC[C@]C)[C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@@H]O)C[C@][C@H]6[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2

---

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: 2.047

---

Chemical structure download