LIPID MAPS

Structure Database (LMSD)

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Common Name

Ananstrep A

Systematic Name

Ergosta-7,22-diene-3β,5α,6β,27-tetraol

Synonyms

LM ID

LMST01031269

Formula

C₂₈H₄₆O₄

Exact Mass

Calculate m/z

446.33961

Sum Composition

ST 28:2;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

Streptomyces anandii (#285454)

Actinomycetes (#1760)

Ergosterols from the Culture Broth of Marine Streptomyces anandii H41-59.,
Mar Drugs, 2016

Pubmed ID: 27153073

String Representations

InChiKey (Click to copy)

MLGXWUJUDAONDC-RRHWAIJUSA-N

InChi (Click to copy)

InChI=1S/C28H46O4/c1-17(19(3)16-29)6-7-18(2)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,5)24(21)11-12-26(22,23)4/h6-7,14,17-20,22-25,29-32H,8-13,15-16H2,1-5H3/b7-6+/t17-,18+,19?,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1

SMILES (Click to copy)

C1C[C@H](O)C[C@]2(O)[C@H](O)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

139584297

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 473.40

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.61

Molar Refractivity 129.79

Admin

Created at

14th Feb 2022

Updated at