Structure database (LMSD)

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LM IDLMPK14000006
Common NameBleomycin A2 (W)
Systematic Name-
Synonyms-
Exact Mass
1414.5190 (neutral)    Calculate m/z:
FormulaC55H84N17O21S3
CategoryPolyketides [PK]
Main ClassNon-ribosomal peptide/polyketide hybrids [PK14]
Sub Class-
PubChem Compound ID (CID)5360373
METABOLOMICS ID-
KEGG IDC06854
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyOYVAGSVQBOHSSS-WXFSZRTFSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45
(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-5
3-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34
(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)
6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,
57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+
,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1
SMILESCc1c([n]c([n]c1N)[C@@H](CC(N)=O)NC[C@@H](N)C(N)=O)C(=O)N[C@H]([C@H](OC1OC(CO)C(O
)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]c[n]1)C(=O)N[C@@H](C)[C@H](O)[C@@H](C)C
(=O)N[C@H]([C@H](C)O)C(=O)NCCc1[n]c(c[s]1)-c1[n]c(c[s]1)C(=O)NCCC[S+](C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms96Rings6Aromatic Rings4Rotatable Bonds36
 van der Waals
Molecular Volume
1225.86Topological Polar
Surface Area
631.21Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
26
 logP-1.57Molar
Refractivity
349.84    
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