640-03-9 (环氧玉米黄质,b,b-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-,(3S,3'R,5R,6S)-)

CAS号:
640-03-9
中文名称:
环氧玉米黄质
英文名称:
b,b-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-,(3S,3'R,5R,6S)-
分子式:
C40H56O3
分子量:
584.870852470398

环氧玉米黄质(640-03-9)名称与标识符

名称

中文别名:
反式-环氧玉米黄质(AS)(InSolution);花药黄质;花药黄质标准品;环氧玉米黄素;环氧玉米黄质;
英文别名:
b,b-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-,(3S,3'R,5R,6S)-;(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]hepta;ANTHERAXANTHIN(SH);ANTHERAXANTHIN, trans-(AS) (In Solution);ANTHERAXANTHIN, trans-(AS) (In Solution) PrintBack;(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol;Antheraxanthin;zeaxanthin monoepoxide;Spectrum5_000366;ALL-TRANS-ANTHERAXANTHIN A;640-03-9;UNII-0306J2L3DV;5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol;.BETA.-CAROTENE-3,3'-DIOL, 5,6-EPOXY-5,6-DIHYDRO-;(3R,3'S,5'R,6'S)-5',6' -DIHYDRO-5',6'-EPOXY-.BETA.,.BETA.-CAROTENE-3,3'-DIOL;Antheraxanthin A;DTXSID601015587;Q572404;C08579;1ST159339;.beta.-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-, all-trans-;CHEBI:27867;QDL;NCGC00178026-01;beta,beta-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro- (VAN);BSPBio_003502;all-trans-antheraxanthin;(1R,3S,6S)-6-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((4R)-4-HYDROXY-2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYL)-1,5,5-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPTAN-3-OL;25494-44-4;SCHEMBL96300;0306J2L3DV;LMPR01070262;(1R,3S,6S)-6-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((R)-4-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAEN-1-YL)-1,5,5-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPTAN-3-OL;CCG-38889;5,6-EPOXY-5,6-DIHYDRO-.BETA.,.BETA.-CAROTENE-3,3'-DIOL;trans-Antheraxanthin;68831-78-7;.BETA.,.BETA.-CAROTENE-3,3'-DIOL, 5,6-EPOXY-5,6-DIHYDRO-, (3S,3'R,5R,6S)-;(3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol;Antheraxanthin B;(3R,5R,6S,3'R)-zeaxanthin 5,6-epoxide;(3S,3'R,5S,6R)-5,6-Epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol;DTXCID601473838;(3R,3'S,5'R,6'S)-5',6'-DIHYDRO-5',6'-EPOXY-.BETA.,.BETA.-CAROTENE-3,3'-DIOL;BETA-CAROTENE-3,3'-DIOL, 5,6-EPOXY-5,6-DIHYDRO-;beta,beta-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-;BETA-CAROTENE-3,3'-DIOL, 5,6-EPOXY-5,6-DIHYDRO-, ALL-TRANS-;BETA,BETA-CAROTENE-3,3'-DIOL, 5,6-EPOXY-5,6-DIHYDRO-, (3S,3'R,5R,6S)-;beta,beta-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-(VAN);

标识符

InChIKey:
OFNSUWBAQRCHAV-OYQUVCAXSA-N
Inchi:
1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
SMILES:
O1[C@]2(C)C[C@H](CC(C)(C)[C@]12/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O)/C)/C)O

环氧玉米黄质(640-03-9)物化性质

实验特性

  • LogP : 9.75860
  • PSA : 52.99000
  • 折射率 : 1.597
  • 沸点 : 708.6°C at 760 mmHg
  • 闪点 : 382.4°C
  • 密度 : 1.055

计算特性

  • 精确分子量 : 584.42300
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 10
  • 同位素质量 : 584.422946
  • 重原子数量 : 43
  • 复杂度 : 1330
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 9
  • 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) : 10.3
  • 拓扑分子极性表面积 : 53

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