MiMeDB: Showing metabocard for (2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate (MMDBc0014664)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:38:52 UTC

Update Date

2025-10-07 16:06:18 UTC

Metabolite ID

MMDBc0014664

Metabolite Identification

Common Name

(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate

Description

(2R,3R,2′,3′R)-4-ketonostoxanthin 3′-sulfate is a flavonoid sulfate. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107382D          

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M  END


  Mrv1652305152107382D          

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M  END
> <DATABASE_ID>
MMDBc0014664

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)[C@@]([H])(O)[C@]([H])(O)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(OS(O)(=O)=O)[C@]([H])(O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1

> <INCHI_KEY>
FBGYKZFPASGIAM-LKWSRBIKSA-N

> <FORMULA>
C40H54O8S

> <MOLECULAR_WEIGHT>
694.92

> <EXACT_MASS>
694.353939873

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.57439017754206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.002811852972841

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.34339394539576

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4461135719190272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4034980826686434

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
207.87350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.345 -21.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.325 -21.920   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.015 -20.430   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.995 -20.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.002 -29.260   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.542 -27.720   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.462 -27.720   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      -8.002 -27.720   0.000  0.00  0.00           S+0
HETATM   50  H   UNK     0       6.668 -19.250   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.002 -23.100   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.334 -19.250   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      13.337 -23.100   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.335 -23.100   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.336 -19.250   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.667 -23.100   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.003 -19.250   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.000 -23.100   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      14.670 -19.250   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.221 -20.123   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      17.891 -22.227   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.334 -23.870   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      16.004 -18.480   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.002 -24.640   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      22.673 -17.710   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.668 -22.330   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      21.339 -20.020   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15   50                                                  
CONECT   12   11   16   51                                                  
CONECT   13   17   19   52                                                  
CONECT   14   18   20   53                                                  
CONECT   15   11   26   54                                                  
CONECT   16   12   27   55                                                  
CONECT   17   13   26   56                                                  
CONECT   18   14   27   57                                                  
CONECT   19   13   28   58                                                  
CONECT   20   14   29   59                                                  
CONECT   21   23   28   60                                                  
CONECT   22   24   29   61                                                  
CONECT   23   21   32   62                                                  
CONECT   24   22   33   63                                                  
CONECT   25   30   34                                                       
CONECT   26    1   15   17                                                  
CONECT   27    2   16   18                                                  
CONECT   28    3   19   21                                                  
CONECT   29    4   20   22                                                  
CONECT   30    5   25   32                                                  
CONECT   31    6   33   35                                                  
CONECT   32   23   30   39                                                  
CONECT   33   24   31   40                                                  
CONECT   34   25   37   48   64                                             
CONECT   35   31   36   41                                                  
CONECT   36   35   38   42   65                                             
CONECT   37   34   39   43   66                                             
CONECT   38   36   40   44   67                                             
CONECT   39    7    8   32   37                                             
CONECT   40    9   10   33   38                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   49                                                            
CONECT   46   49                                                            
CONECT   47   49                                                            
CONECT   48   34   49                                                       
CONECT   49   45   46   47   48                                             
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   34                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

Synonyms

Value	Source
4-Ketonostoxanthin 3'-sulfuric acid	Generator
4-Ketonostoxanthin 3'-sulphate	Generator
4-Ketonostoxanthin 3'-sulphuric acid	Generator

Molecular Formula

C₄₀H₅₄O₈S

Average Mass

694.92

Monoisotopic Mass

694.353939873

IUPAC Name

[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)[C@@]([H])(O)[C@]([H])(O)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(OS(O)(=O)=O)[C@]([H])(O)C1(C)C

InChI Identifier

InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1

InChI Key

FBGYKZFPASGIAM-LKWSRBIKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
1,2-diol
Ketone
Secondary alcohol
Cyclic ketone
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	4	ALOGPS
logP	5	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	207.87 m³·mol⁻¹	ChemAxon
Polarizability	81.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	325.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	49.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1117.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1167.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1357.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	627.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	5668.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	137.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	716.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1266.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	601.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	300.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	291.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	11.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	241.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	231.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	726.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2357.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	2675.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	4506.85
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	348.869
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	1876.45
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard non polar	2025-10-23	2266.11
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_5	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	3981.71
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_6	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	2985.34
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_7	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	202.069
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_8	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard non polar	2025-10-23	806.323
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_9	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	2340.06
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_10	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	2375.85
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_11	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard non polar	2025-10-23	1396.36
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_12	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	1421.21
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_13	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard non polar	2025-10-23	1437.38
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_14	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard non polar	2025-10-23	1310.51
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_15	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard non polar	2025-10-23	1335.1
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	3373.1
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	1413.1
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_3	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	2814.02
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_4	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard polar	2025-10-23	1829.71
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_5	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	2995.89
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_6	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	675.862
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_7	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	3316.3
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_8	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard polar	2025-10-23	1460.5
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_9	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	2055.62
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_10	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	1416.83
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_11	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard polar	2025-10-23	2502.78
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_12	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O[Si](C)(C)C)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	2257.18
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_13	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard polar	2025-10-23	2923.34
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_14	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O[Si](C)(C)C)[C@H](OS(=O)(=O)O)C1	standard polar	2025-10-23	1899.37
Gas Chromatography	(2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate_TMS_15	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](OS(=O)(=O)O[Si](C)(C)C)C1	standard polar	2025-10-23	2021.82

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Bacteroidetes	1	Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17220943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061275

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for (2R,3R,2â€²,3â€²R)-4-ketonostoxanthin 3â€²-sulfate (MMDBc0014664)

MOL for #<Metabolite:0x00007f9af25eaad0>

3D MOL for #<Metabolite:0x00007f9af25eaad0>

3D SDF for #<Metabolite:0x00007f9af25eaad0>

3D-SDF for #<Metabolite:0x00007f9af25eaad0>

PDB for #<Metabolite:0x00007f9af25eaad0>

3D PDB for #<Metabolite:0x00007f9af25eaad0>

SMILES for #<Metabolite:0x00007f9af25eaad0>

INCHI for #<Metabolite:0x00007f9af25eaad0>

Structure for #<Metabolite:0x00007f9af25eaad0>

3D Structure for #<Metabolite:0x00007f9af25eaad0>