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Substance Name: Secretin (7-27)
RN: 38155-06-5
InChIKey: DRGLSGAHBHSMSM-HJXJLOHZSA-N

Molecular Formula

  • C102-H184-N36-O31

Molecular Weight

  • 2411.7807
 
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Names and Synonyms

Name of Substance

  • Secretin (7-27)

Systematic Name

  • Secretin (pig), 1-de-L-histidine-2-de-L-serine-3-de-L-aspartic acid-4-deglycine-5-de-L-threonine-6-de-L-phenylalanine-

Registry Numbers

CAS Registry Number

  • 38155-06-5

System Generated Number

  • 0038155065

Structure Descriptors

InChI

1S/C102H183N35O32/c1-46(2)35-62(93(163)137-78(52(13)14)98(168)169)120-74(144)42-118-80(150)59(25-28-72(103)142)125-88(158)65(38-49(7)8)132-90(160)66(39-50(9)10)130-82(152)56(22-18-32-115-100(108)109)122-85(155)60(26-29-73(104)143)126-89(159)64(37-48(5)6)128-81(151)55(21-17-31-114-99(106)107)121-79(149)53(15)119-94(164)69(43-138)134-92(162)68(41-76(147)148)133-84(154)57(23-19-33-116-101(110)111)123-87(157)63(36-47(3)4)129-83(153)58(24-20-34-117-102(112)113)124-95(165)70(44-139)135-91(161)67(40-51(11)12)131-86(156)61(27-30-75(145)146)127-96(166)71(45-140)136-97(167)77(105)54(16)141/h46-71,77-78,138-141H,17-45,105H2,1-16H3,(H2,103,142)(H2,104,143)(H,118,150)(H,119,164)(H,120,144)(H,121,149)(H,122,155)(H,123,157)(H,124,165)(H,125,158)(H,126,159)(H,127,166)(H,128,151)(H,129,153)(H,130,152)(H,131,156)(H,132,160)(H,133,154)(H,134,162)(H,135,161)(H,136,167)(H,137,163)(H,145,146)(H,147,148)(H,168,169)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)(H4,112,113,117)/t53-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,77-,78-/m0/s1

InChIKey

DRGLSGAHBHSMSM-HJXJLOHZSA-N

Smiles

CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)O