Cas no 11012-59-2 (Crocin)
Crocin structure
Product Name:Crocin
CAS No:11012-59-2
MF:C44H64O24
MW:976.964576721191
CID:894263
Update Time:2023-08-02
Crocin Chemical and Physical Properties
Names and Identifiers
-
- saffron
- bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-hep
- Crocin
- Gardenia Yellow
- alpha-Crocin
- Crocin 1
- Crocine
- Crocetin digentiobiose ester
- Crocetin bis(gentiobiosyl) ester
- crocin-1
- Crocin I
- all-trans-Crocetin di-beta-D-gentiobiosyl ester
- 877GWI46C2
- Crocin-I
- Crocin A
- Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 8,8'-diapo-psi,psi-carotenedioate
-
- Inchi： 1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
- InChI Key： SEBIKDIMAPSUBY-RTJKDTQDSA-N
- SMILES： O1[C@H](CO)[C@H]([C@@H]([C@H]([C@@H]1OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OC(/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)/C)/C)=O)O1)O)O)O)O)O)O
- BRN： 6473367
Computed Properties
- Exact Mass: 976.378753
- Monoisotopic Mass: 976.378753
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 14
- Hydrogen Bond Acceptor Count: 24
- Heavy Atom Count: 68
- Rotatable Bond Count: 20
- Complexity: 1730
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 20
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 7
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 391
Experimental Properties
- Melting Point: 186.0 °C
- PSA: 391.20000
- LogP: -5.22520
Crocin Related Literature
-
2. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
-
3. An amorphous lanthanum–iridium solid solution with an open structure for efficient water splitting?Wei Sun,Chenglong Ma,Xinlong Tian,Jianjun Liao,Ji Yang,Chengjun Ge,Weiwei Huang J. Mater. Chem. A, 2020,8, 12518-12525
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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