Chem
J-GLOBAL ID：200907049893228054   Nikkaji number：J193.609C

Oda-914

サンドパルト
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： C43H65N11O12S2
Molecular formula furigana： C43-H65-N11-O12-S2
Molecular weight： 992.180
InChI： InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26?,27-,28-,29-,30-,31-,36-/m0/s1
InChI key： GTYWGUNQAMYZPF-LWCODKTOSA-N
SMILES： CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N
Systematic name  (7)：
  • N-[3-メルカプト(1)プロパノイル]-L-Tyr-L-Ile-L-Gln-L-Asn-L-Cys(1)-L-Pro-L-Leu-Gly-NH2
  • 3-メルカプト(1)-プロピオニル-L-Tyr-L-Ile-L-Gln-L-Asn-L-Cys(1)-L-Pro-L-Leu-Gly-NH2
  • 2-デアミノ-L-Cys(1)-L-Tyr-L-Ile-L-Gln-L-Asn-L-Cys(1)-L-Pro-L-Leu-Gly-NH2
  • 3-メルカプト(1)プロピオニル-L-Tyr-L-Ile-L-Gln-L-Asn-L-Cys(1)-L-Pro-L-Leu-Gly-NH2
  • 2-デスアミノ-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-Pro-Leu-Gly-NH2
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Other name (19)：
  • Deaminooxytocin
  • デアミノオキシトシン
  • デスアミノオキシトシン
  • 1-(3-メルカプトプロピオン酸)オキシトシン
  • デモキシトシン
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CAS registry number： 113-78-0
Regulation number (1)：
  • EINECS2040349
KEGG DRUG： D07228
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