Summary

IMPPAT Phytochemical identifier: IMPHY008428

Phytochemical name: Longilene peroxide

Synonymous chemical names:
longilene peroxide

External chemical identifiers:
CID:101129808

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Chemical structure information

SMILES:
C[C@H]([C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@@H]1CC[C@@H](O1)[C@H](C/C=C/C(O)(C)C)C)C/C=C/C(O)(C)C

InChI:
InChI=1S/C28H48O5/c1-19(9-7-17-27(3,4)29)21-11-13-23(31-21)25-15-16-26(33-25)24-14-12-22(32-24)20(2)10-8-18-28(5,6)30/h7-8,17-26,29-30H,9-16H2,1-6H3/b17-7+,18-8+/t19-,20-,21+,22+,23-,24-,25+,26+/m0/s1

InChIKey:
JKCKDVJGGOMNHE-WBMRNAERSA-N

DeepSMILES:
C[C@H][C@H]CC[C@H]O5)[C@H]CC[C@@H]O5)[C@@H]CC[C@@H]O5)[C@H]C/C=C/CO)C)C)))))C))))))))))))))C/C=C/CO)C)C

Functional groups:
C/C=C/C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1COC(C2CCC(C3CCCO3)O2)C1

Scaffold Graph/Node level:
C1COC(C2CCC(C3CCCO3)O2)C1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCC3)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxolanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Polyethers

NP Classifier Class: Oxasqualenoids

NP-Likeness score: 1.431

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Chemical structure download