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Substance Name: Polyphemusin I
RN: 125139-67-5
InChIKey: KTOJPCYXPSDVQC-HLICZWCASA-N

Note

  • From horseshoe crab hemocytes.

Molecular Formula

  • C108-H161-N39-O20-S4

Molecular Weight

  • 2441.96
 
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Names and Synonyms

Name of Substance

  • Polyphemusin I

Systematic Name

  • Tachyplesin I, 1-(N2-L-arginyl-L-arginine)-11-L-phenylalanine-15-L-lysine-

Registry Numbers

CAS Registry Number

  • 125139-67-5

System Generated Number

  • 0125139675

Structure Descriptors

InChI

1S/C108H161N37O21S4/c1-58(2)86-103(166)144-84-57-170-169-55-82(142-94(157)76(48-60-28-34-64(146)35-29-60)130-85(149)53-129-89(152)71(22-8-10-40-109)133-95(158)78(139-102(84)165)49-61-30-36-65(147)37-31-61)100(163)138-79(50-62-32-38-66(148)39-33-62)97(160)135-74(26-15-45-126-107(119)120)90(153)134-72(23-9-11-41-110)92(155)141-81(99(162)131-70(87(112)150)24-13-43-124-105(115)116)54-167-168-56-83(101(164)137-77(47-59-17-4-3-5-18-59)96(159)136-75(93(156)145-86)27-16-46-127-108(121)122)143-98(161)80(51-63-52-128-69-21-7-6-19-67(63)69)140-91(154)73(25-14-44-125-106(117)118)132-88(151)68(111)20-12-42-123-104(113)114/h3-7,17-19,21,28-39,52,58,68,70-84,86,128,146-148H,8-16,20,22-27,40-51,53-57,109-111H2,1-2H3,(H2,112,150)(H,129,152)(H,130,149)(H,131,162)(H,132,151)(H,133,158)(H,134,153)(H,135,160)(H,136,159)(H,137,164)(H,138,163)(H,139,165)(H,140,154)(H,141,155)(H,142,157)(H,143,161)(H,144,166)(H,145,156)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)/t68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-/m0/s1

InChIKey

KTOJPCYXPSDVQC-HLICZWCASA-N

Smiles

C1([C@@H](NC([C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](Cc3c4c([nH]c3)cccc4)NC([C@@H](NC([C@H](CCCNC(N)=N)N)=O)CCCNC(N)=N)=O)=O)CSSC[C@H](NC([C@@H](N1)CCCCN)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)=O)Cc1ccccc1)=O)CCCNC(N)=N)=O)C(C)C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N2)=O)Cc1ccc(O)cc1)CCCCN)=O)CCCNC(=N)N)=O