Structure Database (LMSD)

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

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Prostostane and fusidane triterpenoids [PR010604]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hapsidospora chrysogena (#5044)
Sordariomycetes (#147550)
The chemistry of steroid acids from Cephalosporium acremonium,
Tetrahedron, 1969

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

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
22nd Jul 2024