Undecatyrosine, n'-,o'-dodecasulfate

Structural Information

Molecular Formula

C₉₉H₁₀₁N₁₁O₅₉S₁₂

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)NS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C99H101N11O59S12/c111-89(101-80(47-58-5-27-69(28-6-58)161-173(132,133)134)91(113)103-82(49-60-9-31-71(32-10-60)163-175(138,139)140)93(115)105-84(51-62-13-35-73(36-14-62)165-177(144,145)146)95(117)107-86(53-64-17-39-75(40-18-64)167-179(150,151)152)97(119)109-88(99(121)122)55-66-21-43-77(44-22-66)169-181(156,157)158)78(45-56-1-23-67(24-2-56)159-171(126,127)128)100-90(112)79(46-57-3-25-68(26-4-57)160-172(129,130)131)102-92(114)81(48-59-7-29-70(30-8-59)162-174(135,136)137)104-94(116)83(50-61-11-33-72(34-12-61)164-176(141,142)143)106-96(118)85(52-63-15-37-74(38-16-63)166-178(147,148)149)108-98(120)87(110-170(123,124)125)54-65-19-41-76(42-20-65)168-180(153,154)155/h1-44,78-88,110H,45-55H2,(H,100,112)(H,101,111)(H,102,114)(H,103,113)(H,104,116)(H,105,115)(H,106,118)(H,107,117)(H,108,120)(H,109,119)(H,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1

InChIKey

AGRMRBCXRAHIHX-DAPACEAWSA-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-(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)propanoic acid

Related CIDs

• CID 16130558