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Substance Name: Sapecin
RN: 119938-54-4
InChIKey: OOHSAXUMXBYUKE-JFFWMJMXSA-N

Molecular Formula

  • C164-H266-N58-O52-S6

Molecular Weight

  • 4080.7028
 
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Names and Synonyms

Synonym

  • L-Asparagine, L-alanyl-L-threonyl-L-cysteinyl-L-alpha-aspartyl-L-leucyl-L-leucyl-L-serylglycyl-L-threonylglycyl-L-isoleucyl-L-asparaginyl-L-histidyl-L-seryl-L-alanyl-L-cysteinyl-L-alanyl-L-alanyl-L-histidyl-L-cysteinyl-L-leucyl-L-leucyl-L-arginylglycyl-L-asparaginyl-L-arginylglycylglycyl-L-tyrosyl-L-cysteinyl-L-asparaginylglycyl-L-lysyl-L-lanyl-L-valyl-L-cysteinyl-L-valyl-L-cysteinyl-L-arginyl-, cyclic (3-30),(16-36),(20-38)-tris(disulfide)

Systematic Name

  • Sapecin

Registry Numbers

CAS Registry Number

  • 119938-54-4

System Generated Number

  • 0119938544

Structure Descriptors

InChI

1S/C164H272N58O52S6/c1-22-76(14)125(218-120(236)59-187-156(268)126(82(20)225)219-121(237)58-186-136(248)104(60-223)210-142(254)95(43-73(8)9)202-140(252)93(41-71(4)5)203-148(260)102(51-122(238)239)207-154(266)110(66-279)217-160(272)127(83(21)226)222-128(240)77(15)166)159(271)208-101(49-114(169)230)147(259)205-98(46-86-53-178-69-189-86)144(256)211-105(61-224)149(261)192-80(18)131(243)212-106(62-275)150(262)193-78(16)129(241)190-79(17)130(242)200-97(45-85-52-177-68-188-85)145(257)214-107(63-276)152(264)204-94(42-72(6)7)141(253)201-92(40-70(2)3)139(251)197-89(30-26-38-180-163(173)174)134(246)184-57-119(235)196-100(48-113(168)229)146(258)198-88(29-25-37-179-162(171)172)133(245)183-54-116(232)182-55-117(233)195-96(44-84-32-34-87(227)35-33-84)143(255)213-108(64-277)153(265)206-99(47-112(167)228)135(247)185-56-118(234)194-90(28-23-24-36-165)137(249)191-81(19)132(244)220-123(74(10)11)157(269)216-111(67-280)155(267)221-124(75(12)13)158(270)215-109(65-278)151(263)199-91(31-27-39-181-164(175)176)138(250)209-103(161(273)274)50-115(170)231/h32-35,52-53,68-83,88-111,123-127,223-227,275-280H,22-31,36-51,54-67,165-166H2,1-21H3,(H2,167,228)(H2,168,229)(H2,169,230)(H2,170,231)(H,177,188)(H,178,189)(H,182,232)(H,183,245)(H,184,246)(H,185,247)(H,186,248)(H,187,268)(H,190,241)(H,191,249)(H,192,261)(H,193,262)(H,194,234)(H,195,233)(H,196,235)(H,197,251)(H,198,258)(H,199,263)(H,200,242)(H,201,253)(H,202,252)(H,203,260)(H,204,264)(H,205,259)(H,206,265)(H,207,266)(H,208,271)(H,209,250)(H,210,254)(H,211,256)(H,212,243)(H,213,255)(H,214,257)(H,215,270)(H,216,269)(H,217,272)(H,218,236)(H,219,237)(H,220,244)(H,221,267)(H,222,240)(H,238,239)(H,273,274)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)/t76-,77-,78-,79-,80-,81-,82+,83+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,123-,124-,125-,126-,127-/m0/s1

InChIKey

OOHSAXUMXBYUKE-JFFWMJMXSA-N

Smiles

[H]/N=C(\N)/NCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN/C(=N/[H])/N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN/C(=N/[H])/N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N