Tridecatyrosine, n'-,o'-tetradecasulfate

Structural Information

Molecular Formula

C₁₁₇H₁₁₉N₁₃O₆₉S₁₄

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)OS(=O)(=O)O)C(=O)N[C@@H](CC5=CC=C(C=C5)OS(=O)(=O)O)C(=O)O)NC(=O)[C@H](CC6=CC=C(C=C6)OS(=O)(=O)O)NC(=O)[C@H](CC7=CC=C(C=C7)OS(=O)(=O)O)NC(=O)[C@H](CC8=CC=C(C=C8)OS(=O)(=O)O)NC(=O)[C@H](CC9=CC=C(C=C9)OS(=O)(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C117H119N13O69S14/c131-105(119-94(55-68-5-31-81(32-6-68)189-203(154,155)156)107(133)121-96(57-70-9-35-83(36-10-70)191-205(160,161)162)109(135)123-98(59-72-13-39-85(40-14-72)193-207(166,167)168)111(137)125-100(61-74-17-43-87(44-18-74)195-209(172,173)174)113(139)127-102(63-76-21-47-89(48-22-76)197-211(178,179)180)115(141)129-104(117(143)144)65-78-25-51-91(52-26-78)199-213(184,185)186)92(53-66-1-27-79(28-2-66)187-201(148,149)150)118-106(132)93(54-67-3-29-80(30-4-67)188-202(151,152)153)120-108(134)95(56-69-7-33-82(34-8-69)190-204(157,158)159)122-110(136)97(58-71-11-37-84(38-12-71)192-206(163,164)165)124-112(138)99(60-73-15-41-86(42-16-73)194-208(169,170)171)126-114(140)101(62-75-19-45-88(46-20-75)196-210(175,176)177)128-116(142)103(130-200(145,146)147)64-77-23-49-90(50-24-77)198-212(181,182)183/h1-52,92-104,130H,53-65H2,(H,118,132)(H,119,131)(H,120,134)(H,121,133)(H,122,136)(H,123,135)(H,124,138)(H,125,137)(H,126,140)(H,127,139)(H,128,142)(H,129,141)(H,143,144)(H,145,146,147)(H,148,149,150)(H,151,152,153)(H,154,155,156)(H,157,158,159)(H,160,161,162)(H,163,164,165)(H,166,167,168)(H,169,170,171)(H,172,173,174)(H,175,176,177)(H,178,179,180)(H,181,182,183)(H,184,185,186)/t92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1

InChIKey

KITGGGPSAGMWBJ-BHDIIHPCSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(sulfoamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoic acid

Related CIDs

• CID 16130560