65085-09-8 (原花青素C,Procyanidin C1)

CAS号:
65085-09-8
中文名称:
原花青素C
英文名称:
Procyanidin C1
分子式:
C45H38O18
分子量:
866.772434711456

原花青素C(65085-09-8)名称与标识符

名称

中文别名:
原花青素C;原花青素C1;
英文别名:
Procyanidin C1;Proanthocyanidin C1;C00003;KBioSS_001453;BSPBio_000722;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;SR-05000001677;Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt;SR-05000001677-3;Spectrum_000973;Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt;Spectrum5_001291;Spectrum3_000511;NINDS_000189;CHEMBL3039307;adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate};DivK1c_000189;SPBio_001012;KBioGR_000589;NAD cation;Nicotinamide adenine dinucleotide (NAD+);D00002;Nicotinamide-Adenine-Dinucleotide;KBio3_001561;Adenine Dinucleotide, Dihydronicotinamide;KBio1_000189;KBio2_006589;53-84-9;[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;KBio2_001453;Spectrum2_001056;Enzopride;NAJ;BSPBio_002061;nicotinamide adenine dinucleotide;BRD-A11132253-001-01-7;65085-09-8;865-05-4;NAD(+);CHEBI:15846;KBio2_004021;Nadide [USAN:BAN:INN:JAN];SR-05000001677-1;beta-nicotinamide adenine dinucleotide;Spectrum4_000065;Nadidum [INN-Latin];BRN 3584133;NAD+;SCHEMBL14478781;[[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate;TXE;121053-11-0;9JM;PD062453;151411-04-0;Q26987253;1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1??-pyridin-1-ylium;Nadida [INN-Spanish];BPBio1_000796;Adenine-nicotinamide dinucleotide;IDI1_000189;Nadide (JAN/USAN/INN);Prestwick3_000741;bmse000053;

标识符

InChIKey:
MOJZMWJRUKIQGL-UHFFFAOYSA-N
Inchi:
1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2
SMILES:
OC1C(C2C=C(O)C(O)=CC=2)OC2C(=C(C=C(C=2C2C3C(=C(C(=CC=3O)O)C3C4C(=CC(=CC=4O)O)OC(C4C=C(O)C(O)=CC=4)C3O)OC(C3C=C(O)C(O)=CC=3)C2O)O)O)C1

原花青素C(65085-09-8)物化性质

实验特性

  • LogP : 4.44390
  • PSA : 331.14000

计算特性

  • 精确分子量 : 866.20600
  • 氢键供体数量 : 8
  • 氢键受体数量 : 18
  • 可旋转化学键数量 : 11
  • 同位素质量 : 664.11694759g/mol
  • 重原子数量 : 44
  • 复杂度 : 1130
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -5.9
  • 拓扑分子极性表面积 : 318Ų

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