Structure Database (LMSD)

Common Name
Subergorgiaol C
Systematic Name
9,10-seco-1,3,5(10)-campestatrien-3,8β,9α-triol
Synonyms
LM ID
LMST03060005
Status
Active
Exact Mass
Calculate m/z
430.344695
Formula
C28H46O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D7 and derivatives [ST0306]

String Representations

InChiKey (Click to copy)
APTXPMVPBROKAO-PVOGSPOHSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-18(2)19(3)7-8-21(5)24-11-12-25-27(24,6)15-14-26(30)28(25,31)16-13-22-17-23(29)10-9-20(22)4/h9-10,17-19,21,24-26,29-31H,7-8,11-16H2,1-6H3/t19-,21-,24-,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C1=C(C)C(CC[C@@]2(O)[C@]3([H])CC[C@@]([H])([C@@]3(C)CC[C@H]2O)[C@]([H])(C)CC[C@@H](C)C(C)C)=CC(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Subergorgia rubra (#1440973)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

Other Databases

PubChem CID
101909944

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 463.43
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.83
Molar Refractivity 129.10

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Created at
16th Feb 2022
Updated at
16th Feb 2022