Octatyrosine, n'-,o'-nonasulfate

Structural Information

Molecular Formula

C₇₂H₇₄N₈O₄₄S₉

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)O)NC(=O)[C@H](CC5=CC=C(C=C5)OS(=O)(=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)NS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C72H74N8O44S9/c81-65(73-58(34-42-3-19-50(20-4-42)118-127(96,97)98)66(82)75-60(36-44-7-23-52(24-8-44)120-129(102,103)104)68(84)77-62(38-46-11-27-54(28-12-46)122-131(108,109)110)70(86)79-64(72(88)89)40-48-15-31-56(32-16-48)124-133(114,115)116)57(33-41-1-17-49(18-2-41)117-126(93,94)95)74-67(83)59(35-43-5-21-51(22-6-43)119-128(99,100)101)76-69(85)61(37-45-9-25-53(26-10-45)121-130(105,106)107)78-71(87)63(80-125(90,91)92)39-47-13-29-55(30-14-47)123-132(111,112)113/h1-32,57-64,80H,33-40H2,(H,73,81)(H,74,83)(H,75,82)(H,76,85)(H,77,84)(H,78,87)(H,79,86)(H,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)/t57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

InChIKey

PLSWRKUEIFGZFI-LSHDDWBOSA-N

Compound name

(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)propanoic acid

Related CIDs

• CID 16130556