Structure database (LMSD)

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LM IDLMPK14000002
Common NameBleomycin B2
Systematic Name-
Synonyms-
Exact Mass
1423.5609 (neutral)    Calculate m/z:
FormulaC56H85N19O21S2
CategoryPolyketides [PK]
Main ClassNon-ribosomal peptide/polyketide hybrids [PK14]
Sub Class-
PubChem CID52929808
KEGG IDC01895
InChIKeyLKWPPRDGDUYPLU-MPRDPFMJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C56H85N19O21S2/c1-20-34(72-47(75-45(20)59)26(12-32(58)80)67-13-25(57)46(60)86)51(90)74-36(42(27-14-63-19-68-27)95-55-44(40(84)38(82)30(15-76)94-55)96-54-41(85)43(92-24(5)79)39(83)31(16-77)93-54)52(91)69-22(3)37(81)21(2)48(87)73-35(23(4)78)50(89)65-11-8-33-70-29(18-97-33)53-71-28(17-98-53)49(88)64-9-6-7-10-66-56(61)62/h14,17-19,21-23,25-26,30-31,35-44,54-55,67,76-78,81-85H,6-13,15-16,57H2,1-5H3,(H2,58,80)(H2,60,86)(H,63,68)(H,64,88)(H,65,89)(H,69,91)(H,73,87)(H,74,90)(H2,59,72,75)(H4,61,62,66)/t21-,22+,23+,25-,26-,30?,31?,35-,36-,37-,38?,39?,40?,41?,42-,43?,44?,54?,55?/m0/s1
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SMILES
[C@]([H])(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(=O)C)C1O)(C1N=CNC=1)[C@@]([H])(C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)NCCC1SC=C(C2SC=C(C(=O)NCCCCNC(=N)N)N=2)N=1)NC(=O)C1C(C)=C(N=C([C@]([H])(CC(=O)N)NC[C@H](N)C(=O)N)N=1)N
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms98Rings6Aromatic Rings4Rotatable Bonds38
 van der Waals
Molecular Volume
1242.69Topological Polar
Surface Area
667.09Hydrogen
Bond Donors
22Hydrogen
Bond Acceptors
26
 logP-2.11Molar
Refractivity
351.39