Structure Database (LMSD)

Common Name
Vancomycin
Systematic Name
Synonyms
LM ID
LMPK14000004
Formula
C66H75Cl2N9O24
Exact Mass
Calculate m/z
1447.430207
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Amycolatopsis orientalis (#31958)
Actinomycetes (#1760)
link to html Crystallization and preliminary X-ray crystallographic analysis of a vancomycin-N-acetyl-D-Ala-D-Ala complex,
Acta Cryst D, 1999

String Representations

InChiKey (Click to copy)
MYPYJXKWCTUITO-UTHKAUQRSA-N
InChi (Click to copy)
InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
SMILES (Click to copy)

Other Databases

Wikipedia
Vancomycin
KEGG ID
C06689
PubChem CID
441141

Calculated Physicochemical Properties

Heavy Atoms 101
Rings 12
Aromatic Rings 5
Rotatable Bonds 13
Van der Waals Molecular Volume 1244.32
Topological Polar Surface Area 538.77
Hydrogen Bond Donors 19
Hydrogen Bond Acceptors 33
logP 4.11
Molar Refractivity 356.44

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Created at
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Updated at
12th Jul 2023