Structure Database (LMSD)

Common Name
Bleomycin B2
Systematic Name
Synonyms
LM ID
LMPK14000002
Formula
C56H85N19O21S2
Exact Mass
Calculate m/z
1423.56089
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Non-ribosomal peptide/polyketide hybrids [PK14]

String Representations

InChiKey (Click to copy)
LKWPPRDGDUYPLU-HDQPWOKTSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@]([H])(O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)(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

Other Databases

Wikipedia
Bleomycin
KEGG ID
C01895
PubChem CID
52929808

Calculated Physicochemical Properties

Heavy Atoms 98
Rings 6
Aromatic Rings 4
Rotatable Bonds 38
Van der Waals Molecular Volume 1242.69
Topological Polar Surface Area 667.09
Hydrogen Bond Donors 22
Hydrogen Bond Acceptors 40
logP -2.11
Molar Refractivity 351.39

Admin

Created at
-
Updated at
5th Oct 2021