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Substance Name: Betabellin 14
RN: 160275-36-5
InChIKey: SJSDSXONIFNXMY-HWLFAPEGSA-N

Note

  • Consists of 32-residue beta sheets; has 2 forms, 14S - a single chain & 14D - the disulfide double chain.

Molecular Formula

  • C304-H504-N86-O92-S2

Molecular Weight

  • 2679.12
 
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Names and Synonyms

Name of Substance

  • Betabellin 14

Synonyms

  • Betabellin 14D
  • Betabellin 14S

Systematic Name

  • L-Glutamic acid, L-histidyl-L-seryl-L-leucyl-L-threonyl-L-alanyl-L-seryl-L-isoleucyl-D-lysyl-D-alanyl-L-leucyl-L-threonyl-L-isoleucyl-L-histidyl-L-valyl-L-glutaminyl-D-alanyl-D-lysyl-L-threonyl-L-alanyl-L-threonyl-L-cysteinyl-L-glutaminyl-L-valyl-D-lysyl-D-alanyl-L-tyrosyl-L-threonyl-L-valyl-L-histidyl-L-isoleucyl-L-seryl-, bimol (21-21')-disulfide

Registry Numbers

CAS Registry Number

  • 160275-36-5

Other Registry Number

  • 161247-62-7

System Generated Number

  • 0160275365

Structure Descriptors

InChI

1S/C116H200N34O36S/c1-21-56(11)86(145-106(175)79(48-152)140-94(163)60(15)129-113(182)89(63(18)154)149-103(172)76(42-53(5)6)138-105(174)78(47-151)141-96(165)68(120)43-66-45-123-50-125-66)110(179)134-69(29-23-26-38-117)97(166)127-59(14)93(162)137-75(41-52(3)4)102(171)150-91(65(20)156)115(184)146-87(57(12)22-2)111(180)139-77(44-67-46-124-51-126-67)104(173)144-85(55(9)10)109(178)135-72(32-35-81(121)157)98(167)128-58(13)92(161)131-71(31-25-28-40-119)100(169)148-88(62(17)153)112(181)130-61(16)95(164)147-90(64(19)155)114(183)142-80(49-187)107(176)132-73(33-36-82(122)158)101(170)143-84(54(7)8)108(177)133-70(30-24-27-39-118)99(168)136-74(116(185)186)34-37-83(159)160/h45-46,50-65,68-80,84-91,151-156,187H,21-44,47-49,117-120H2,1-20H3,(H2,121,157)(H2,122,158)(H,123,125)(H,124,126)(H,127,166)(H,128,167)(H,129,182)(H,130,181)(H,131,161)(H,132,176)(H,133,177)(H,134,179)(H,135,178)(H,136,168)(H,137,162)(H,138,174)(H,139,180)(H,140,163)(H,141,165)(H,142,183)(H,143,170)(H,144,173)(H,145,175)(H,146,184)(H,147,164)(H,148,169)(H,149,172)(H,150,171)(H,159,160)(H,185,186)/t56?,57?,58-,59-,60+,61+,62?,63?,64?,65?,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,84+,85+,86+,87+,88+,89+,90+,91+/m1/s1

InChIKey

SJSDSXONIFNXMY-HWLFAPEGSA-N

Smiles

C(=O)([C@H](CCC(=O)O)NC(=O)[C@H](NC([C@@H](NC(=O)[C@H](CCC(=O)N)NC([C@@H](NC([C@H]([C@@H](O)C)NC(=O)[C@@H](NC([C@H]([C@@H](O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(=O)N)NC([C@@H](NC([C@H](Cc1[nH]cnc1)NC([C@@H](NC([C@H]([C@@H](O)C)NC([C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC([C@@H](NC([C@@H](NC(=O)[C@@H](NC([C@H]([C@@H](O)C)NC([C@H](CC(C)C)NC([C@@H](NC([C@H](Cc1[nH]cnc1)N)=O)CO)=O)=O)=O)C)CO)=O)[C@@H](CC)C)=O)CCCCN)C)=O)=O)[C@@H](CC)C)=O)=O)C(C)C)=O)C)CCCCN)=O)C)=O)CS)=O)C(C)C)=O)CCCCN)O