Structure Database (LMSD)

O NH 2 HO O NH NH 2 O H 2 N O H 2 N OH OH O NH H H H H H + S O O S N S N N O O N H O O N H N HN O OH N H N H OH H 2 N N HO O HO OH
Common Name
Bleomycin A2
Systematic Name
Synonyms
LM ID
LMPK14000006
Formula
C55H84N17O21S3
Exact Mass
Calculate m/z
1414.518989
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OYVAGSVQBOHSSS-LFQVDIGYSA-O
InChi (Click to copy)
InChI=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)92-53-40(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
SMILES (Click to copy)
[C@](C1N=CNC=1)(O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)([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)NCCC[S+](C)C)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)[H]

References

Other Databases

Wikipedia
Bleomycin
KEGG ID
C06854
HMDB ID
HMDB0014435
PubChem CID
5360373

Calculated Physicochemical Properties

Heavy Atoms 96
Rings 6
Aromatic Rings 4
Rotatable Bonds 36
Van der Waals Molecular Volume 1225.86
Topological Polar Surface Area 631.21
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 38
logP -1.57
Molar Refractivity 349.84

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Created at
-
Updated at
5th Oct 2021