Structure database (LMSD)

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LM IDLMPK14000005
Common NameActinomycin D (W)
Systematic Name-
Synonyms-
Exact Mass
1254.6285 (neutral)    Calculate m/z:
FormulaC62H86N12O16
CategoryPolyketides [PK]
Main ClassNon-ribosomal peptide/polyketide hybrids [PK14]
Sub Class-
PubChem Compound ID (CID)2019
METABOLOMICS ID-
KEGG IDC06770
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyRJURFGZVJUQBHK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71
(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-4
7-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39
(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33
-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,
79)
SMILESCc1ccc(c2N=C3C(=C(N)C(=O)C(C)=C3Oc12)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=
O)C2CCCN2C(=O)C(NC1=O)C(C)C)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2
C(=O)C(NC1=O)C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms90Rings7Aromatic Rings3Rotatable Bonds8
 van der Waals
Molecular Volume
1184.42Topological Polar
Surface Area
364.12Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
23
 logP5.68Molar
Refractivity
333.55    
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