Structure database (LMSD)

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LM IDLMPK14000003
Common NameCyclosporin A (W)
Systematic Name-
Synonyms-
Exact Mass
1201.8414 (neutral)    Calculate m/z:
FormulaC62H111N11O12
CategoryPolyketides [PK]
Main ClassNon-ribosomal peptide/polyketide hybrids [PK14]
Sub Class-
PubChem Compound ID (CID)5280754
METABOLOMICS ID-
KEGG IDC05086
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyPMATZTZNYRCHOR-IMVLJIQESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)3
3-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)6
3-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)
72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,
77)(H,64,76)(H,65,79)(H,66,78)/b27-25+
SMILESC/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C
(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C
)C(=O)N1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms85Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
1263.60Topological Polar
Surface Area
278.80Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
19
 logP6.70Molar
Refractivity
334.57    
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