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小分子和化合物库
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白蛋白 来源于鸡蛋白IUPAC Name: 3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-oneSMILES: CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)CInChIKey: UOXVFQCRPDLSFN-UHFFFAOYSA-NInChI: 1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3
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乙二胺四乙酸分子式: C10H16N2O8 分子量: 292.24IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acidSMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)OInChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-NInChI: 1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
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4-(2-羟乙基)-1-哌嗪丙磺酸（HEPPS）CAS号: 16052-06-5 EC号: 240-198-8分子式: C9H20N2O4S 分子量: 252.33IUPAC Name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acidSMILES: C1CN(CCN1CCCS(=O)(=O)O)CCOInChIKey: OWXMKDGYPWMGEB-UHFFFAOYSA-NInChI: 1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
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4-(2-羟乙基)-1-哌嗪丙磺酸（HEPPS）CAS号: 16052-06-5 EC号: 240-198-8分子式: C9H20N2O4S 分子量: 252.33IUPAC Name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acidSMILES: C1CN(CCN1CCCS(=O)(=O)O)CCOInChIKey: OWXMKDGYPWMGEB-UHFFFAOYSA-NInChI: 1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
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鹅去氧胆酸-¹³C24CAS号: 52918-92-0分子式: C23(13C)H40O4 分子量: 393.56IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl](113C)pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CInChIKey: RUDATBOHQWOJDD-NIOAGLPLSA-NInChI: 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i21+1
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17α-羟基孕酮-2,3,4-¹³C₃CAS号: 1356154-92-1分子量: 333.44SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=[13CH][13C](=O)[13CH2]C[C@]4(C)[C@H]3CC[C@]12CInChIKey: DBPWSSGDRRHUNT-GGSYSODVSA-NInChI: 1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1/i6+1,12+1,15+1
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