LIPID MAPS

Structure Database (LMSD)

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Common Name

Monodesacetyl cephalosporin P1

Systematic Name

16β-acetoxy-3α,7β,6α-trihydroxyfusida-17(20)Z,24-diene-21-oic acid

Synonyms

LM ID

LMPR0106040011

Formula

C₃₁H₄₈O₇

Exact Mass

Calculate m/z

532.340005

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

QXLOOBQIYRMRDB-XRNAGEJKSA-N

InChi (Click to copy)

InChI=1S/C31H48O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,17,20-23,25-27,33-35H,8,10-15H2,1-7H3,(H,36,37)/b24-19-/t17-,20+,21-,22+,23+,25-,26-,27+,29-,30+,31-/m1/s1

SMILES (Click to copy)

C1C[C@]2(C)[C@]3([H])CC[C@@]4([H])/C(=C(\CC/C=C(\C)/C)/C(=O)O)/[C@@H](OC(C)=O)C[C@]4(C)[C@@]3(C)[C@@H](O)[C@H](O)[C@@]2([H])[C@H](C)[C@@H]1O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Acremonium chrysogenum (#5044)

Sordariomycetes (#147550)

The chemistry of steroid acids from Cephalosporium acremonium,
Tetrahedron, 1969

DOI: 10.1016/S0040-4020(01)82867-2

Other Databases

PubChem CID

155925976

Calculated Physicochemical Properties

Heavy Atoms 38

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 546.39

Topological Polar Surface Area 124.29

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 5.78

Molar Refractivity 145.99

Admin

Created at

22nd Jul 2024

Updated at