Cas no 74350-30-4 (Graecunin E)
Graecunin E structure
Product Name:Graecunin E
CAS No:74350-30-4
MF:C51H82O22
MW:1047.18359899521
CID:1771018
PubChem ID:156783
Update Time:2024-03-01
Graecunin E Chemical and Physical Properties
Names and Identifiers
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- spirost-5-en-3-yl hexopyranosyl-(1->4)hexopyranosyl-(1->2)-6-deoxyhexopyranosyl-(1->6)hexopyranoside
- Graecunin E
- 74350-30-4
- DTXSID80995884
- alpha-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-
-
- Inchi： 1S/C51H82O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-45-40(61)37(58)35(56)31(70-45)19-64-48-44(38(59)33(54)22(3)66-48)72-47-42(63)39(60)43(30(17-53)69-47)71-46-41(62)36(57)34(55)29(16-52)68-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3
- InChI Key： QBFOXISCLSPTBT-UHFFFAOYSA-N
- SMILES： O1C2(CCC(C)CO2)C(C)C2C1CC1C3CC=C4CC(CCC4(C)C3CCC12C)OC1C(C(C(C(COC2C(C(C(C(C)O2)O)O)OC2C(C(C(C(CO)O2)OC2C(C(C(C(CO)O2)O)O)O)O)O)O1)O)O)O
Computed Properties
- Exact Mass: 1046.53
- Monoisotopic Mass: 1046.53
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 22
- Heavy Atom Count: 73
- Rotatable Bond Count: 11
- Complexity: 1940
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 31
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Molecular Weight: 1047.2
- XLogP3: -1.3
- Topological Polar Surface Area: 335
Experimental Properties
- Density: 1.48
- Melting Point: 136-138°C
- Refractive Index: 1.637
Graecunin E Related Literature
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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