Structure Database (LMSD)

Common Name
Protorifamycin I
Systematic Name
Synonyms
LM ID
LMPK05000007
Formula
C35H45NO10
Exact Mass
Calculate m/z
639.304349
Status
Active
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)
DWSNNJANRGBGNU-WVBZPEKPSA-N
InChi (Click to copy)
InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/b9-8+,16-10-,17-11-/t15-,19+,20+,21-,22?,28-,31+,32-,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(CO)C=C(C(=O)C1=C(O)C(=CC=2C3=O)C)C)O

Other Databases

KEGG ID
C12246
PubChem CID
11954004

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 632.14
Topological Polar Surface Area 201.69
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 3.75
Molar Refractivity 172.51

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Updated at
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