LIPID MAPS

Structure Database (LMSD)

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Common Name

Ergosteryl-3beta-O-L-aspartate

Systematic Name

ergosta-5,7,22E-trien-3β-yl-L-aspartate

Synonyms

erg-asp

LM ID

LMST01031173

Formula

C₃₂H₄₉NO₄

Exact Mass

Calculate m/z

511.366159

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aspergillus fumigatus (#746128)

Eurotiomycetes (#147545)

RNA-dependent sterol aspartylation in fungi.,
Proc Natl Acad Sci U S A, 2020

Pubmed ID: 32541034

DOI: 10.1073/pnas.2003266117

String Representations

InChiKey (Click to copy)

DHFWBWIMRDXKBG-QCNWGZANSA-N

InChi (Click to copy)

InChI=1S/C32H49NO4/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(37-30(36)28(33)18-29(34)35)13-15-31(22,5)27(24)14-16-32(25,26)6/h7-10,19-21,23,25-28H,11-18,33H2,1-6H3,(H,34,35)/b8-7+/t20-,21+,23-,25+,26-,27-,28-,31-,32+/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])C3=CC=C2C[C@@H](OC(=O)[C@@H](N)CC(=O)O)C1

Other Databases

CHEBI ID

195261

PubChem CID

168354992

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 4

Aromatic Rings 0

Rotatable Bonds 9

Van der Waals Molecular Volume 545.68

Topological Polar Surface Area 89.62

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 7.26

Molar Refractivity 148.61

Admin

Created at

7th Apr 2021

Updated at