LIPID MAPS

Structure Database (LMSD)

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Common Name

Gemmacolide A

Systematic Name

Synonyms

LM ID

LMPR0104230009

Formula

C₃₀H₃₉O₁₄Cl

Exact Mass

Calculate m/z

658.202838

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

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)

RVARBBKIGSFITE-BRDFTBFESA-N

InChi (Click to copy)

InChI=1S/C30H39ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h13,19-26,38H,1,9-11H2,2-8H3/t13-,19-,20-,21+,22+,23-,24-,25+,26-,28+,29-,30-/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

15060793

Calculated Physicochemical Properties

Heavy Atoms 45

Rings 4

Aromatic Rings

Rotatable Bonds 10

Van der Waals Molecular Volume 597.91

Topological Polar Surface Area 192.63

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 14

logP 4.16

Molar Refractivity 155.16

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Created at

3rd Sep 2024

Updated at