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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:13:19 UTC
Update Date2021-09-23 15:13:19 UTC
HMDB IDHMDB0302169
Secondary Accession NumbersNone
Metabolite Identification
Common NameNeochrome
DescriptionNeochrome 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. Neochrome is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neochrome can be found in kiwi, which makes neochrome a potential biomarker for the consumption of this food product. A pre-release version (v0.5) was included with the system disks of the first STs. A proper version 1.0 arrived later, and was bundled with several versions of the ST. Although not officially public domain, this version was often treated as such, and was never actually sold. As a result of this, NEOchrome enjoyed a relatively high level of popularity within the ST community, even in the face of more advanced packages such as DEGAS Elite and Deluxe Paint .
Structure
Thumb
SynonymsNot Available
Chemical FormulaC40H56O4
Average Molecular Weight600.884
Monoisotopic Molecular Weight600.417860283
IUPAC Name6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
Traditional Name6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CAS Registry NumberNot Available
SMILES
[H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O
InChI Identifier
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20-
InChI KeyZVKXPPXCNUMUOR-QHRNXSBDSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Benzofuran
  • Tertiary alcohol
  • Dihydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.82ALOGPS
logP6.42ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity193.91 m³·mol⁻¹ChemAxon
Polarizability72.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+263.70832859911
AllCCS[M+H-H2O]+262.22632859911
AllCCS[M+Na]+265.46132859911
AllCCS[M+NH4]+265.07132859911
AllCCS[M-H]-240.51332859911
AllCCS[M+Na-2H]-245.07532859911
AllCCS[M+HCOO]-250.21632859911
DeepCCS[M+H]+260.47130932474
DeepCCS[M-H]-258.07530932474
DeepCCS[M-2H]-292.91430932474
DeepCCS[M+Na]+267.33130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neochrome 10V, Positive-QTOFsplash10-0uyi-0023293000-f412fdcafe4d6f83b0fc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neochrome 20V, Positive-QTOFsplash10-0uxs-1024590000-95c12bf99bc91ae10e942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neochrome 40V, Positive-QTOFsplash10-0ika-0279100000-a101bcff363c8ef29ab72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neochrome 10V, Negative-QTOFsplash10-0002-0100090000-9181fcfb3fef5d5d9f752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neochrome 20V, Negative-QTOFsplash10-054k-1302090000-58ad755f9d0e2df9b5e92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neochrome 40V, Negative-QTOFsplash10-0002-0423190000-1d4af7cf3b5a4678a52e2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available