Octadecatyrosine, n'-,o'-nonadecasulfate

Structural Information

Molecular Formula

C₁₆₂H₁₆₄N₁₈O₉₄S₁₉

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)N[C@@H](CC6=CC=C(C=C6)OS(=O)(=O)O)C(=O)N[C@@H](CC7=CC=C(C=C7)OS(=O)(=O)O)C(=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)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)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C162H164N18O94S19/c181-145(163-128(74-92-3-39-110(40-4-92)258-277(206,207)208)146(182)165-130(76-94-7-43-112(44-8-94)260-279(212,213)214)148(184)167-132(78-96-11-47-114(48-12-96)262-281(218,219)220)150(186)169-134(80-98-15-51-116(52-16-98)264-283(224,225)226)152(188)171-136(82-100-19-55-118(56-20-100)266-285(230,231)232)154(190)173-138(84-102-23-59-120(60-24-102)268-287(236,237)238)156(192)175-140(86-104-27-63-122(64-28-104)270-289(242,243)244)158(194)177-142(88-106-31-67-124(68-32-106)272-291(248,249)250)160(196)179-144(162(198)199)90-108-35-71-126(72-36-108)274-293(254,255)256)127(73-91-1-37-109(38-2-91)257-276(203,204)205)164-147(183)129(75-93-5-41-111(42-6-93)259-278(209,210)211)166-149(185)131(77-95-9-45-113(46-10-95)261-280(215,216)217)168-151(187)133(79-97-13-49-115(50-14-97)263-282(221,222)223)170-153(189)135(81-99-17-53-117(54-18-99)265-284(227,228)229)172-155(191)137(83-101-21-57-119(58-22-101)267-286(233,234)235)174-157(193)139(85-103-25-61-121(62-26-103)269-288(239,240)241)176-159(195)141(87-105-29-65-123(66-30-105)271-290(245,246)247)178-161(197)143(180-275(200,201)202)89-107-33-69-125(70-34-107)273-292(251,252)253/h1-72,127-144,180H,73-90H2,(H,163,181)(H,164,183)(H,165,182)(H,166,185)(H,167,184)(H,168,187)(H,169,186)(H,170,189)(H,171,188)(H,172,191)(H,173,190)(H,174,193)(H,175,192)(H,176,195)(H,177,194)(H,178,197)(H,179,196)(H,198,199)(H,200,201,202)(H,203,204,205)(H,206,207,208)(H,209,210,211)(H,212,213,214)(H,215,216,217)(H,218,219,220)(H,221,222,223)(H,224,225,226)(H,227,228,229)(H,230,231,232)(H,233,234,235)(H,236,237,238)(H,239,240,241)(H,242,243,244)(H,245,246,247)(H,248,249,250)(H,251,252,253)(H,254,255,256)/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1

InChIKey

KXUGGPXJVYGTOK-PMNKOFDKSA-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-[[(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)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 16130565