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KANCOLLOSTERONE

Year of first isolation: 2005
Formula:C28H44O7
Molecular weight:492
Occurence in plants:
Chenopodium quinoa [Chenopodiaceae] » Images of Chenopodium quinoa Wikipedia: <br />
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Occurence in animals:
 
KANCOLLOSTERONE

STRUCTURE DESCRIPTORS

Canonical SMILESCC(CO)C(=C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Isomeric SMILES
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[ ChemSpider: search ]
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CC(=C)C(CO)C)O)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CC(=C)C(CO)C)O)O)C)C  » JSMol: View in 3D
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CC(=C)C(CO)C)O)O)C)C » JSMol: View in 3D
IUPAC Name(2S,3R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,7-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CAS-RN 
PubChem CID102210421
InChiKey
[ ChemIDPlus: search ]
AMOJTYUVXMMRKI-COYKIRSDSA-N
InChIInChI=1S/C28H44O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,16-17,19,21-24,29,31-35H,1,6-10,12-14H2,2-5H3/t16?,17-,19?,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

MASS SPECTRUM

ESI-MS m/z (negative ion)491 [M - H] ?

CARBON NMR

PROTON NMR

C5D5N
0137.8
0267.7
0366.6
0432.4
0551.4
06203.8
07121.3
08166.5
0934.5
1038.3
1121.1
1231.7
1348.1
1484.3
1531.9
1621.6
1750.3
1817.9
1924.5
2077.0
2121.7
2277.8
2327.6
24150.2
2542.7
2669.6
2729.5
28109.9
C5D5N
01-Ha 
01-He 
02-Ha4.16 (ddd, 12.0, 4.0, 3.2)
03-He4.22 (q, 2.9)
04-Ha 
04-He 
05-H 
07-H6.26 (d, 2.6)
09-H3.59 (ddd, 11.2, 7.0, 2.6)
11-Ha 
11-He 
12-Ha 
12-He 
15-Ha 
15-Hb 
16-Ha 
16-Hb 
17-H 
18-Me1.22 (s)
19-Me1.06 (s)
21-Me1.58 (s)
22-H4.08 (dd, 11.0, 1.7)
23-Ha 
23-Hb 
24-Ha 
24-Hb 
25-H 
26-CH2OH3.86 (m)
27-Me1.36 (s)
28-CH25.65, 5.27 (d, 1.5)

PHYSICAL PROPERTIES

M.P.? °C ;
[α]D23+ 1.72 ° (c 0.01; MeOH)
IR (KBr) ν max (cm-1)3426 (OH), 1658 (carbonyl), 1052
UV (EtOH) λ max (log ε)? (?) ;

CHROMATOGRAPHY

HPLC
GLC
HPTLC
TLC

BIOLOGICAL ACTIVITIES

 

REFERENCES

First isolationDINI, I. et al. (2005) Food Chemistry 92, 125-132 Search more

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