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Prasinoxanthin

CAT: 0926-UDA70597-02Size: 10 mLDry Ice: NoHazardous: No
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CAT#:0926-UDA70597-02Size:10 mL
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CAS Number
94705-97-2
Smiles
CC (C) (C) OC (=O) N (C) C1CCCN (C1) S (=O) (=O) C2=CC=C (S2) Br
Molecular Formula
C40H56O4
Molecular Weight
600.90 g/mol
Controlled
No

Chemical Information

Prasinoxanthin

Prasinoxanthin has been reported in Micromonas pusilla, Bathycoccus prasinos, and other organisms with data available.

CAS Number94705-97-2
PubChem CID15223585
IUPAC Name(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Molecular FormulaC40H56O4
Molecular Weight600.9
XLogP9.3
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity1330
SMILES
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]2(C(=C)C[C@H](CC2(C)C)O)O)/C)/C)(C)C)O
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-23,34-36,41-42,44H,6,24-27H2,1-5,7-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t34-,35+,36-,40-/m0/s1
InChIKey
WOJYJHBMWRNRJG-DTJZQRCSSA-N
Chemical Structure
2D Structure
2D structure of Prasinoxanthin
CAS: 94705-97-2
CID: 15223585
Formula: C40H56O4
MW: 600.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.9
XLogP39.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass600.41786026
Monoisotopic Mass600.41786026
Topological Polar Surface Area77.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count8
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19277738-01Prasinoxanthin

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