LIPID MAPS

Structure Database (LMSD)

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Common Name

Armatinol A

Systematic Name

19-acetoxy-5β,6β-epoxy-24-methylenecholestan-3β-ol

Synonyms

LM ID

LMST01031163

Formula

C₃₀H₄₈O₄

Exact Mass

Calculate m/z

472.35526

Sum Composition

ST 30:3;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Litophyton (#360998)

Anthozoa (#6101)

New nardosinanes and 19-oxygenated ergosterols from the soft coral Nephthea armata collected in Taiwan.,
J Nat Prod, 2004

Pubmed ID: 15387641

String Representations

InChiKey (Click to copy)

GRJLJZNDSQXXQB-BVNPTOFLSA-N

InChi (Click to copy)

InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1

SMILES (Click to copy)

[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC[C@]4(COC(C)=O)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID

11225240

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 5

Aromatic Rings 0

Rotatable Bonds 8

Van der Waals Molecular Volume 495.64

Topological Polar Surface Area 59.06

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 7.45

Molar Refractivity 136.08

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Created at

3rd Feb 2021

Updated at