LIPID MAPS

Structure Database (LMSD)

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Systematic Name

24-Hydroperoxycycloart-25-en-3β-ol

Synonyms

LM ID

LMST01100068

Formula

C₃₀H₅₀O₃

Exact Mass

Calculate m/z

458.375995

Sum Composition

ST 30:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MNBULVJBKRSNLP-GSYFYXRESA-N

InChi (Click to copy)

InChI=1S/C30H50O3/c1-19(2)22(33-32)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(31)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1

SMILES (Click to copy)

C1C[C@@]23C[C@]42CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3([H])[C@]2(C)CC[C@]([H])([C@@](C)([H])CCC(OO)C(C)=C)[C@@]12C

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

Other Databases

PubChem CID

71450429

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 489.49

Topological Polar Surface Area 49.69

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 8.38

Molar Refractivity 134.49

Admin

Created at

9th Apr 2024

Updated at