LIPID MAPS

Structure Database (LMSD)

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Common Name

Gemmacolide F

Systematic Name

Synonyms

LM ID

LMPR0104230014

Formula

C₂₈H₃₄O₁₅

Exact Mass

Calculate m/z

610.189775

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Junceella (#86560)

Anthozoa (#6101)

New chlorinated diterpenes from the gorgonian Junceella gemmacea,
Tetrahedron, 1991

DOI: 10.1016/S0040-4020(01)86393-6

String Representations

InChiKey (Click to copy)

IYYJBLOPEZPOGS-OZMSVQNESA-N

InChi (Click to copy)

InChI=1S/C28H34O15/c1-12-25(35)43-19-9-17(37-11-29)7-8-18(34)26(6)21(24(28(12,19)36)42-16(5)33)27(10-38-27)23(41-15(4)32)20(39-13(2)30)22(26)40-14(3)31/h7-9,11-12,18-24,34,36H,10H2,1-6H3/b8-7-,17-9+/t12-,18+,19-,20+,21+,22-,23+,24+,26+,27-,28-/m0/s1

SMILES (Click to copy)

[C@@H]1(OC(=O)C)[C@H](OC(C)=O)[C@@]2(C)[C@@]([H])([C@@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3C=C(OC=O)C=C[C@H]2O)[C@]2(OC2)[C@@H]1OC(=O)C

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 4

Aromatic Rings

Rotatable Bonds 10

Van der Waals Molecular Volume 554.25

Topological Polar Surface Area 212.86

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 15

logP 1.97

Molar Refractivity 141.45

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Created at

3rd Sep 2024

Updated at