Cas no 866556-24-3 (avrainvilloside)
avrainvilloside structure
Product Name:avrainvilloside
CAS No:866556-24-3
MF:C45H87NO9
MW:786.173595666885
CID:2074134
PubChem ID:11686447
Update Time:2025-04-21
avrainvilloside Chemical and Physical Properties
Names and Identifiers
-
- avrainvilloside
- (-)-Avrainvilloside
- CHEMBL507410
- 866556-24-3
- ((2S)-3-((2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-2-octadecanoyloxypropyl) octadecanoate
- [(2S)-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate
-
- Inchi： 1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3
- InChI Key： KJILUUUMZVFMFK-UHFFFAOYSA-N
- SMILES： CCCCCCCCCCCCCCCCCC(OCC(OC(CCCCCCCCCCCCCCCCC)=O)COC1C(O)C(O)C(O)C(CN)O1)=O
Computed Properties
- Exact Mass: 785.63808335Da
- Monoisotopic Mass: 785.63808335Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 55
- Rotatable Bond Count: 41
- Complexity: 877
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 16.001
- Topological Polar Surface Area: 158?2
avrainvilloside Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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