Cas no 55750-86-2 (crocin-4)
crocin-4 structure
Product Name:crocin-4
CAS No:55750-86-2
MF:C27H36O9
MW:504.56934928894
CID:1997422
PubChem ID:131752554
Update Time:2025-04-21
crocin-4 Chemical and Physical Properties
Names and Identifiers
-
- crocin-4
- Crocin-Psi
- 8,8'-Diapo-ψ,ψ-carotene-8,8'-dioic acid 8-methyl 8'-β-D-glucopyranosyl ester
- CHEBI:191850
- Crocin 4
- 1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
- DTXSID901105846
- 55750-86-2
- beta-D-Glucopyranose, 1-[methyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate]
- HY-N10183
- AKOS040758197
- CS-0370395
- I(2)-D-Glucopyranose, 1-[methyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate]
- 1-O-methyl 16-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
-
- Inchi： 1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11+,19-14+,20-15+/t21-,22-,23+,24-,27+/m1/s1
- InChI Key： ATQIQIBBBWQWOT-OMNKTTJZSA-N
- SMILES： O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)OC(/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C(=O)OC)\C)/C)/C)=O
Computed Properties
- Exact Mass: 504.23593272g/mol
- Monoisotopic Mass: 504.23593272g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 36
- Rotatable Bond Count: 12
- Complexity: 966
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 7
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 143?2
- XLogP3: 3.9
crocin-4 Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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