LIPID MAPS

Structure Database (LMSD)

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Systematic Name

2β,3β-Dihydroxy-5α-pregn-17(20)E-en-16-one

Synonyms

LM ID

LMST02030327

Formula

C₂₁H₃₂O₃

Exact Mass

Calculate m/z

332.235145

Sum Composition

ST 21:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aglaia grandis (#306506)

Magnoliopsida (#3398)

Pregnanes and triterpenoid hydroperoxides from the leaves of Aglaia grandis,
Phytochemistry, 1997

DOI: 10.1016/S0031-9422(97)00145-3 Get rights and content

String Representations

InChiKey (Click to copy)

SNBODTQYFCSFKC-FASZDQAYSA-N

InChi (Click to copy)

InChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h4,12-13,15-16,18-19,23-24H,5-11H2,1-3H3/b14-4+/t12-,13+,15-,16-,18+,19-,20+,21-/m0/s1

SMILES (Click to copy)

C1[C@H](O)[C@H](O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC(=O)/C(=C\C)/[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

15427647

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings 0

Rotatable Bonds 0

Van der Waals Molecular Volume 343.51

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 4.06

Molar Refractivity 94.29

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Created at

9th Apr 2024

Updated at