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(Q82097000)
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English
3-[7,12,17-tris(2-carboxyethyl)-8,13,18-tris(carboxymethyl)-3-methyl-23,24-dihydroporphyrin-2-yl]propanoic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
786.2384518960001
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₃₉H₃₈N₄O₁₄
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5CC(=O)O)c(CCC(=O)O)c4CC(=O)O)c(CCC(=O)O)c3CC(=O)O
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,42-43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-13-,28-16-,29-15-,30-14-,31-15-,32-16-
0 references
InChIKey
NIGVICSDLYHPTO-YBWGHNILSA-N
0 references
CAS Registry Number
65406-45-3
0 references
DSSTox substance ID
DTXSID80332412
0 references
DSSTOX compound identifier
DTXCID70283505
0 references
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