Chem
J-GLOBAL ID:201007091423910255   Nikkaji number:J2.796.989E

Defensin α-1

デフェンシンα-1
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C150H222N44O38S6
Molecular formula furigana: C150-H222-N44-O38-S6
Molecular weight: 3442.060
InChI: InChI=1S/C150H222N44O38S6/c1-14-74(6)116-142(227)171-78(10)121(206)166-64-112(200)173-97(49-51-115(203)204)129(214)175-93(32-23-53-162-148(155)156)127(212)174-94(33-24-54-163-149(157)158)128(213)180-99(59-83-36-42-87(196)43-37-83)125(210)168-66-114(202)190-119(81(13)195)144(229)188-108-71-236-233-68-105-136(221)176-95(34-25-55-164-150(159)160)130(215)193-118(76(8)16-3)145(230)194-56-26-35-110(194)141(226)170-80(12)123(208)185-107(139(224)191-116)70-235-234-69-106(138(223)189-109(146(231)232)72-238-237-67-104(184-120(205)77(9)151)137(222)181-101(135(220)186-105)60-84-38-44-88(197)45-39-84)187-134(219)100(58-82-27-18-17-19-28-82)178-122(207)79(11)169-131(216)103(62-86-63-165-91-30-21-20-29-90(86)91)182-132(217)98(57-73(4)5)179-126(211)92(31-22-52-161-147(153)154)172-113(201)65-167-124(209)96(48-50-111(152)199)177-133(218)102(61-85-40-46-89(198)47-41-85)183-143(228)117(75(7)15-2)192-140(108)225/h17-21,27-30,36-47,63,73-81,92-110,116-119,165,195-198H,14-16,22-26,31-35,48-62,64-72,151H2,1-13H3,(H2,152,199)(H,166,206)(H,167,209)(H,168,210)(H,169,216)(H,170,226)(H,171,227)(H,172,201)(H,173,200)(H,174,212)(H,175,214)(H,176,221)(H,177,218)(H,178,207)(H,179,211)(H,180,213)(H,181,222)(H,182,217)(H,183,228)(H,184,205)(H,185,208)(H,186,220)(H,187,219)(H,188,229)(H,189,223)(H,190,202)(H,191,224)(H,192,225)(H,193,215)(H,203,204)(H,231,232)(H4,153,154,161)(H4,155,156,162)(H4,157,158,163)(H4,159,160,164)
InChI key: KRJOFJHOZZPBKI-UHFFFAOYSA-N
SMILES: CCC(C)C1NC(=O)C2CSSCC3NC(=O)C(Cc4ccccc4)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CSSCC(NC3=O)C(=O)O)NC(=O)C(C)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)N3CCCC3C(=O)NC(C)C(=O)N2)NC(=O)C(NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)NC1=O)C(C)O)C(C)CC
Systematic name  (3):
  • Ala-Cys(1)-Tyr-Cys(2)-Arg-Ile-Pro-Ala-Cys(3)-Ile-Ala-Gly-Glu-Arg-Arg-Tyr-Gly-Thr-Cys(2)-Ile-Tyr-Gln-Gly-Arg-Leu-Trp-Ala-Phe-Cys(3)-Cys(1)-OH
  • 87-(2-アミノプロパンアミド)-76-ベンジル-7,22,52-トリス(ブタン-2-イル)-4,34,37,64-テトラキス(3-カルバムイミドアミドプロピル)-58-(2-カルバモイルエチル)-31-(2-カルボキシエチル)-46-(1-ヒドロキシエチル)-40,55,90-トリス[(4-ヒドロキシフェニル)メチル]-70-[(1H-インドール-3-イル)メチル]-16,25,73-トリメチル-67-(2-メチルプロピル)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-オクタコサオキソ-84,85,94,95,98,99-ヘキサチア-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-オクタコサアザテトラシクロ[47.43.4.419,79.09,13]100ne-82-カルボン酸
  • 87-(2-aminopropanamido)-76-benzyl-7,22,52-tris(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-58-(2-carbamoylethyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-[(1H-indol-3-yl)methyl]-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosaazatetracyclo[47.43.4.419,79.09,13]100ne-82-carboxylic acid
Other name (2):
  • Defensin α-1
  • デフェンシンα-1
KEGG COMPOUND: C16054
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