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Substance Name: Betabellin 16S
RN: 252348-70-2
InChIKey: AEEJRWLJYSWBQX-XLTQXYJMSA-N

Molecular Formula

  • C156-H250-N42-O43-S

Molecular Weight

  • 3434.01
 
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Names and Synonyms

Results Name

  • Betabellin 16S

Synonym

  • Betabellin 16S

Systematic Name

  • L-Histidine, L-histidyl-L-seryl-L-leucyl-L-threonyl-L-alanyl-L-lysyl-L-isoleucyl-D-alanyl-D-lysyl-L-leucyl-L-threonyl-L-phenylalanyl-L-seryl-L-isoleucyl-L-alanyl-D-alanyl-D-histidyl-L-threonyl-L-tyrosyl-L-threonyl-L-cysteinyl-L-alanyl-L-valyl-D-alanyl-D-lysyl-L-tyrosyl-L-threonyl-L-alanyl-L-lysyl-L-valyl-L-seryl-

Registry Numbers

CAS Registry Number

  • 252348-70-2

System Generated Number

  • 0252348702

Structure Descriptors

InChI

1S/C156H250N42O43S/c1-25-78(11)118(192-136(220)104(43-33-37-55-160)178-129(213)85(18)173-151(235)120(87(20)202)194-139(223)106(57-75(5)6)181-143(227)112(67-199)186-132(216)100(161)61-95-64-162-71-165-95)149(233)172-83(16)127(211)175-101(40-30-34-52-157)133(217)180-105(56-74(3)4)138(222)196-122(89(22)204)153(237)183-107(58-92-38-28-27-29-39-92)137(221)187-114(69-201)145(229)193-119(79(12)26-2)150(234)171-80(13)125(209)168-81(14)130(214)179-110(62-96-65-163-72-166-96)142(226)198-123(90(23)205)154(238)184-109(60-94-46-50-99(208)51-47-94)141(225)197-124(91(24)206)155(239)189-115(70-242)146(230)169-86(19)131(215)190-116(76(7)8)147(231)170-82(15)126(210)176-102(41-31-35-53-158)134(218)182-108(59-93-44-48-98(207)49-45-93)140(224)195-121(88(21)203)152(236)174-84(17)128(212)177-103(42-32-36-54-159)135(219)191-117(77(9)10)148(232)188-113(68-200)144(228)185-111(156(240)241)63-97-66-164-73-167-97/h27-29,38-39,44-51,64-66,71-91,100-124,199-208,242H,25-26,30-37,40-43,52-63,67-70,157-161H2,1-24H3,(H,162,165)(H,163,166)(H,164,167)(H,168,209)(H,169,230)(H,170,231)(H,171,234)(H,172,233)(H,173,235)(H,174,236)(H,175,211)(H,176,210)(H,177,212)(H,178,213)(H,179,214)(H,180,217)(H,181,227)(H,182,218)(H,183,237)(H,184,238)(H,185,228)(H,186,216)(H,187,221)(H,188,232)(H,189,239)(H,190,215)(H,191,219)(H,192,220)(H,193,229)(H,194,223)(H,195,224)(H,196,222)(H,197,225)(H,198,226)(H,240,241)/t78-,79-,80-,81+,82+,83+,84-,85-,86-,87+,88+,89+,90+,91+,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-/m0/s1

InChIKey

AEEJRWLJYSWBQX-XLTQXYJMSA-N

Smiles

C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)Cc1c[nH]cn1)=O)CO)=O)CC(C)C)=O)[C@@H](C)O)=O)C)=O)CCCCN)=O)[C@H](CC)C)=O)C)=O)CCCCN)=O)CC(C)C)=O)[C@@H](C)O)=O)Cc1ccccc1)=O)CO)=O)[C@H](CC)C)=O)C)=O)C)=O)Cc1c[nH]cn1)=O)[C@@H](C)O)=O)Cc1ccc(O)cc1)=O)[C@@H](C)O)=O)CS)=O)C)=O)C(C)C)=O)C)=O)CCCCN)=O)Cc1ccc(O)cc1)=O)[C@@H](C)O)=O)C)=O)CCCCN)=O)C(C)C)=O)CO)=O)Cc1c[nH]cn1)(=O)O