Nonadecatyrosine, n'-,o'-icosasulfate

Structural Information

Molecular Formula

C₁₇₁H₁₇₃N₁₉O₉₉S₂₀

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)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C171H173N19O99S20/c191-153(173-136(79-98-5-43-117(44-6-98)273-293(220,221)222)155(193)175-138(81-100-9-47-119(48-10-100)275-295(226,227)228)157(195)177-140(83-102-13-51-121(52-14-102)277-297(232,233)234)159(197)179-142(85-104-17-55-123(56-18-104)279-299(238,239)240)161(199)181-144(87-106-21-59-125(60-22-106)281-301(244,245)246)163(201)183-146(89-108-25-63-127(64-26-108)283-303(250,251)252)165(203)185-148(91-110-29-67-129(68-30-110)285-305(256,257)258)167(205)187-150(93-112-33-71-131(72-34-112)287-307(262,263)264)169(207)189-152(171(209)210)95-114-37-75-133(76-38-114)289-309(268,269)270)134(77-96-1-39-115(40-2-96)271-291(214,215)216)172-154(192)135(78-97-3-41-116(42-4-97)272-292(217,218)219)174-156(194)137(80-99-7-45-118(46-8-99)274-294(223,224)225)176-158(196)139(82-101-11-49-120(50-12-101)276-296(229,230)231)178-160(198)141(84-103-15-53-122(54-16-103)278-298(235,236)237)180-162(200)143(86-105-19-57-124(58-20-105)280-300(241,242)243)182-164(202)145(88-107-23-61-126(62-24-107)282-302(247,248)249)184-166(204)147(90-109-27-65-128(66-28-109)284-304(253,254)255)186-168(206)149(92-111-31-69-130(70-32-111)286-306(259,260)261)188-170(208)151(190-290(211,212)213)94-113-35-73-132(74-36-113)288-308(265,266)267/h1-76,134-152,190H,77-95H2,(H,172,192)(H,173,191)(H,174,194)(H,175,193)(H,176,196)(H,177,195)(H,178,198)(H,179,197)(H,180,200)(H,181,199)(H,182,202)(H,183,201)(H,184,204)(H,185,203)(H,186,206)(H,187,205)(H,188,208)(H,189,207)(H,209,210)(H,211,212,213)(H,214,215,216)(H,217,218,219)(H,220,221,222)(H,223,224,225)(H,226,227,228)(H,229,230,231)(H,232,233,234)(H,235,236,237)(H,238,239,240)(H,241,242,243)(H,244,245,246)(H,247,248,249)(H,250,251,252)(H,253,254,255)(H,256,257,258)(H,259,260,261)(H,262,263,264)(H,265,266,267)(H,268,269,270)/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-/m0/s1

InChIKey

URUVCPNIXFVLJM-QCOUEIOMSA-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-[[(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)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoic acid

Related CIDs

• CID 16130566