CAS 28100-78-9 | 21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3-(carboxymethyl)-8,13,17-trimethyl- | CAS Number 28100-78-9

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28100-78-9 | 21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3-(carboxymethyl)-8,13,17-trimethyl-

CAS No: 28100-78-9 Catalog No: AG002WUI MDL No:

Product Description

Catalog Number:

AG002WUI

Chemical Name:

21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3-(carboxymethyl)-8,13,17-trimethyl-

CAS Number:

28100-78-9

Molecular Formula:

C37H38N4O10

Molecular Weight:

698.7184

IUPAC Name:

3-[8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-21,24-dihydroporphyrin-2-yl]propanoic acid

InChI:

InChI=1S/C37H38N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

InChI Key:

YDYIPLSPVWGSRD-UHFFFAOYSA-N

SMILES:

OC(=O)CCC1=C(C)C2=Cc3[nH]c(c(c3CCC(=O)O)C)C=C3N=C(C=c4[nH]c(=CC1=N2)c(CC(=O)O)c4CCC(=O)O)C(=C3C)CCC(=O)O

Properties

Complexity:

1280

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

698.259g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

698.729g/mol

Monoisotopic Mass:

698.259g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

244A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.7

Literature

Title	Journal
Toxicity biomarkers in autism spectrum disorder: a blinded study of urinary porphyrins.	Pediatrics international : official journal of the Japan Pediatric Society 20110401
Porphyrinuria in childhood autistic disorder: implications for environmental toxicity.	Toxicology and applied pharmacology 20060715
The association between genetic polymorphisms of coproporphyrinogen oxidase and an atypical porphyrinogenic response to mercury exposure in humans.	Toxicology and applied pharmacology 20050807