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Neoxanthin

PubChem CID: 5282217

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Compound Synonyms Neoxanthin, 9'-cis-Neoxanthin, 14660-91-4, cis-Neoxanthin, Neoxanthine, 9-cis-Neoxanthin, Foliaxanthin, Trolliflor, Trollixanthin, UNII-KK8M5T48AI, KK8M5T48AI, CCRIS 7560, (9'Z)-NEOXANTHIN, 9'Z-(6R)-NEOXANTHIN, (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol, 6,7-Didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3,3',5-triol, (1R,3R)-6-((3E,5E,7E,9E,11E,13E,15E,17E)-18-((1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPT-1-YL)-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE)-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3S,3'S,5R,5'R,6'S,9'CIS)-6,7-DIDEHYDRO-5,5',6,6'-TETRAHYDRO-5',6'-EPOXY-.BETA.,.BETA.-CAROTENE-3,3',5-TRIOL, (3S,3'S,5R,5'R,6R,6'S,8R,9'cis)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol, .BETA.,.BETA.-CAROTENE, 6,7-DIDEHYDRO-5',6'-EPOXY-5,5',6,6'-TETRAHYDRO-3,3',5-TRIHYDROXY-, (3S,3'S,5R,5'R,6R,6'S,9'-CIS)-, .BETA.,.BETA.-CAROTENE-3,3',5(6H)-TRIOL, 6,7-DIDEHYDRO-5',6'-EPOXY-5',6'-DIHYDRO-, (3S,3'S,5R,5'R,6R,6'S,9'-CIS)-, .BETA.-CAROTENE, 6,7-DIDEHYDRO-5',6'-EPOXY-5,5',6,6'-TETRAHYDRO-3,3',5-TRIHYDROXY-, (3S,3'S,5'R,6'S)-, beta,beta-Carotene, 6,7-didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-3,3',5-trihydroxy-, (3S,3'S,5R,5'R,6R,6'S,9'-cis)-, neoxanthin, (trans)-isomer, CHEBI:25501, 9c-neoxanthin, 9cNeox, Neoxanthin (Standard), CHEBI:35306, HY-N7523R, PGYAYSRVSAJXTE-FTLOKQSXSA-N, DTXSID701318362, HY-N7523, LMPR01070291, FD29567, DA-76099, 1ST159341, CS-0131634, G16260, FD876F35-DAB5-457B-8E95-04A3DD3BEBB6, Q27104309, 9'-cis-Neoxanthin - solution in ethanol (sold by weight of solution), (3S,3'S,5R,5'R,6'S,9'CIS)-6,7-DIDEHYDRO-5,5',6,6'-TETRAHYDRO-5',6'-EPOXY-BETA,BETA-CAROTENE-3,3',5-TRIOL, (3S,3'S,5R,5'R,6R,6'S,9'-cis)-6,7-Didehydro-5',6'-epoxy-5',6'-dihydro-?,?-carotene-3,3',5(6H)-triol, (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5',6'-TETRAHYDRO-.BETA.,.BETA.-CAROTENE-3,5,3'-TRIOL, 9'-CIS-NEOXANTHIN, (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO-5,6,5',6'-TETRAHYDRO-.BETA.,.BETA.-CAROTENE-3,5,3'-TRIOL, 9'-CIS-NEOXANTHIN, (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'-CIS-NEOXANTHIN, BETA,BETA-CAROTENE-3,3',5(6H)-TRIOL, 6,7-DIDEHYDRO-5',6'-EPOXY-5',6'-DIHYDRO-, (3S,3'S,5R,5'R,6R,6'S,9'-CIS)-, BETA-CAROTENE, 6,7-DIDEHYDRO-5',6'-EPOXY-5,5',6,6'-TETRAHYDRO-3,3',5-TRIHYDROXY-, (3S,3'S,5'R,6'S)-
Topological Polar Surface Area 73.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 44.0
Description Cis-neoxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Cis-neoxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cis-neoxanthin can be found in ginkgo nuts and potato, which makes cis-neoxanthin a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 1380.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Prediction Hob 0.0
Xlogp 8.7
Molecular Formula C40H56O4
Prediction Swissadme 0.0
Inchi Key PGYAYSRVSAJXTE-FTLOKQSXSA-N
Fcsp3 0.525
Logs -5.009
Rotatable Bond Count 9.0
Logd 3.861
Compound Name Neoxanthin
Prediction Hob Swissadme 0.0
Exact Mass 600.418
Formal Charge 0.0
Monoisotopic Mass 600.418
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 600.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 8.0
Esol -8.477680800000002
Inchi InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1
Smiles C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
Nring 3.0
Defined Bond Stereocenter Count 8.0

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