Structure Database (LMSD)

Common Name
Proansamycin X
Systematic Name
Synonyms
LM ID
LMPK05000006
Formula
C35H47NO10
Exact Mass
Calculate m/z
641.319999
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Ansamycins and related polyketides [PK05]

String Representations

InChiKey (Click to copy)
MHOUUNHTVCQAIF-UWYJGORHSA-N
InChi (Click to copy)
InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/b10-9+,15-11-,17-12-/t14-,16?,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1
SMILES (Click to copy)
C12C(=O)C=C3NC(=O)C(C)=CC=C[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)C=C(C(=O)C1=C(O)C(C(O)C=2C3=O)C)C)O

Other Databases

KEGG ID
C12176
PubChem CID
11954003

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 645.68
Topological Polar Surface Area 201.69
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 3.35
Molar Refractivity 172.16

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Updated at
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