Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
InChIKey: YEKZYRCPUZIPAI-FKPXPTAZSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O
Scaffold Graph/Node/Bond level: O=C1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12
Scaffold Graph/Node level: OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12
Scaffold Graph level: CC1CC2C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12
Functional groups: CO; CO[C@@](C)(C)OC; CO[C@@H](C)OC; CC(=O)C

---

Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Spirostane steroids

---

Synonymous chemical names:
agavoside B, agavoside b, terreside b

---

External chemical identifiers:
CID:CID_101713741; ZINC:ZINC000255284064

---

Chemical structure download