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Depositor: BioCyc
External ID: SIROHYDROCHLORIN

Molecular Weight	864.84772 [g/mol]
Molecular Formula	C42H48N4O16
XLogP3-AA	-2.5
H-Bond Donor	9
H-Bond Acceptor	20
Rotatable Bond Count	20
Tautomer Count	3
Exact Mass	864.306532
MonoIsotopic Mass	864.306532
Topological Polar Surface Area	348
Heavy Atom Count	62
Formal Charge	0
Complexity	2260
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	6
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	3
Covalently-Bonded Unit Count	1

IUPAC Name: 3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,
18-dimethyl-2,8,10,11,17,21-hexahydroporphyrin-2-yl]propanoic acid
Canonical SMILES: CC1(C(C2=CC3=NC(=CC4=NC(CC5=NC(=C(C5CCC(=O)O)CC(=O)O)C=C1N2)C(=C4CC(=O)
O)CCC(=O)O)C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O
InChI: InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37
(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28
(44-26)15-31-42(2,
18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,20,23-25,
46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,
57,58)(H,59,60)(H,61,62)
InChIKey: LMJHHAAWTOMXOQ-UHFFFAOYSA-N

SID 3176   
CID 1098   
Related Substances:

Similar Substances: 67 Links

TYPES - Unclassified-Compounds
Is a reactant or product of enzyme EC 2.1.1.107
Is a reactant or product of enzyme EC 4.99.1.-