sirohydrochlorin (Q27102771)

3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid (English)

3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,14,16(22),17-nonaen-4-yl]propanoic acid

5 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₂H₄₆N₄O₁₆

0 references

canonical SMILES

CC1(CC(=O)O)C(CCC(=O)O)(C2=C(C=3C(CC(=O)O)=C(CCC(=O)O)C(=C(C4=C(CCC(=O)O)C(CC(=O)O)=C(C(=C5C(C)(CC(=O)O)C(CCC(=O)O)(C(C(=C1N2)[H])=N5)[H])[H])N4)[H])N3)[H])[H]

1 reference

sirohydrochlorin (English)

5 October 2016

isomeric SMILES

C[C@]/1(CC(=O)O)[C@](CCC(=O)O)(/C/2=C(/C=3C(CC(=O)O)=C(CCC(=O)O)/C(=C(/C4=C(CCC(=O)O)C(CC(=O)O)=C(\C(=C/5\[C@@](C)(CC(=O)O)[C@](CCC(=O)O)(C(\C(=C1/N2)\[H])=N5)[H])\[H])N4)\[H])/N3)\[H])[H]

1 reference

sirohydrochlorin (English)

InChI=1S/C42H46N4O16/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/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1

5 October 2016

Identifiers

InChI

1 reference

sirohydrochlorin (English)

KWIZRXMMFRBUML-AHGFGAHVSA-N

5 October 2016

InChIKey

2 references

sirohydrochlorin (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid (English)

5 October 2016

ChEBI ID

18023

mapping relation type

2 references