Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018226

Phytochemical name: (+)-MBF-OH dimer

Synonymous chemical names:
(+)-MBF-OH dimer

External chemical identifiers:
CID:CID_12916568, Molport-003-928-665

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Chemical structure information

SMILES:
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1[C@H]2C[C@H](O1)O[C@@H]1C[C@@H]2[C@H](O1)[C@]1(C([C@@H]2CC1)(C)C)C

InChI:
InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m0/s1

InChIKey:
VUDXCBLBKXFCNA-VFQSMPPFSA-N

DeepSMILES:
CCC)[C@@H]CC[C@@]5C)[C@@H][C@H]6C[C@H]O5)O[C@@H]C[C@@H][C@H]O5)[C@]C[C@@H]5CC5)))C)C))C

Functional groups:
C[C@@H](O[C@H](C)OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC1C1CC(OC3CC4C5CCC(C5)C4O3)OC21

Scaffold Graph/Node level:
C1CC2CC1C1CC(OC3CC4C5CCC(C5)C4O3)OC21

Scaffold Graph level:
C(C1CC2C3CCC(C3)C2C1)C1CC2C3CCC(C3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 1.195

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Chemical structure download