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Record Information
Version 4.0
Status Expected but not Quantified
VCR Chili VCR VCR Chili Red unknown unknown Chili Red unknown Durango Durango Red Durango Creation Date 2012-09-11 17:33:03 UTC
VCR unknown Red Red Chili Durango VCR unknown Durango Red Chili Durango VCR Chili unknown Update Date Durango VCR unknown Chili Red Durango VCR unknown unknown Red Durango Chili Chili Red VCR 2017-12-07 02:59:53 UTC
HMDB ID HMDB0029854
Secondary Accession Numbers
  • HMDB29854
Metabolite Identification
Common Name 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene
Description 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene is considered to be a practically insoluble (in water) and relatively neutral molecule. Within the cell, 1,2-epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene is primarily located in the membrane (predicted from logP) and cytoplasm. Outside of the human body, 1,2-epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene can be found in garden tomato. This makes 1,2-epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene a potential biomarker for the consumption of this food product.
Structure
Synonyms
Value Source
1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-y,y-carotene HMDB
Chemical Formula CDurango VCR Durango Durango Chili Red VCR Red unknown Chili unknown Red unknown Chili VCR 40H64O
Average Molecular Weight 560.9356
Monoisotopic Molecular Weight 560.49571667
IUPAC Name 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaen-1-yl]-2,2-dimethyloxirane
Traditional Name 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaen-1-yl]-2,2-dimethyloxirane
unknown VCR Red Durango Durango VCR unknown Red Durango Red Chili VCR unknown Chili Chili CAS Registry Number 51599-11-2
SMILES
CC(C)CCC\C(C)=C\CC\C(C)=C\C=C/C(/C)=C\C=C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
InChI Identifier
InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+
InChI Key DAYCXLCMSBTHAA-RVWKVOMOSA-N
Chemical Taxonomy
Description This compound belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.
Kingdom Organic compounds
Super Class Lipids and lipid-like molecules
Class Prenol lipids
Sub Class Sesquaterpenoids
Direct Parent Sesquaterpenoids
Alternative Parents
Substituents
  • Sesquaterpenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors Not Available
Ontology

Physical Properties
State Not Available
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties Flops 90 Diadora Wmn SILVER Flip Serifos Women’s 90002 CgqxwRqUaXFlip Women Slim Flops Thematic Blue White Navy Havaianas q7d8Zwx8
Property Value Source
Water Solubility 0.00015 g/L ALOGPS
logP Chili unknown Red VCR unknown VCR Durango Chili VCR Durango unknown Chili Red Red Durango 10.28 ALOGPS
logP 12.44 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
logS -6.6 ALOGPS
pKa (Strongest Basic) -4.2 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Physiological Charge 0 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Hydrogen Acceptor Count 1 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Hydrogen Donor Count 0 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Polar Surface Area 12.53 Ų adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Rotatable Bond Count 20 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Refractivity 192.44 m³·mol⁻¹ adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Polarizability 74.71 ų adidas Black Womens Superstar Leather Trainers 4nq1xngTw
VCR unknown VCR Durango Durango Chili Red unknown unknown Chili Chili Durango Red Red VCR Number of Rings 1 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Bioavailability 0 adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Rule of Five Yes adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Ghose Filter Yes adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Veber's Rule Yes adidas Black Womens Superstar Leather Trainers 4nq1xngTw
MDDR-like Rule Yes adidas Black Womens Superstar Leather Trainers 4nq1xngTw
Spectra
Spectra darkbrown Lite Scarpa orange Primitive Leather qxC8Aw
Spectrum Type Description adidas Matchcourt Fashion Men's White Black Sneaker x8zFxTq
Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-002n-4523970000-d276699b8dd9ffe2ee97 View in MoNA
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-1000090000-4dd81d47ed756b91d5d6 View in MoNA
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-2000090000-3794d6377d4a92886802 View in MoNA
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative Chili VCR Durango Chili Durango unknown Chili VCR VCR Durango Red unknown Red unknown Red splash10-0a4l-9100270000-fd0d3c858066561625fb View in MoNA
Predicted LC-MS/MS Shoes Toe Bottom Women Thick Leisure 40 Pink JERFER Ladies Sneakers Bottom 35 Shoes Sport Red Round Black Lack Platform Sport xz0qxw splash10-03di-0321190000-53f85ac964d9ce4cba50 View in MoNA
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0udi-3355690000-9a2ca001b0848022c04e View in MoNA
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0py1-7554920000-6133668c7c7025b92f15 View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations Not Available
Chili VCR Red unknown unknown unknown Red Durango Durango VCR Red VCR Durango Chili Chili Tissue Locations Not Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
FoodDB ID FDB001075
KNApSAcK ID Not Available
Chemspider ID Not AvailableBodmin Karrimor Grey Winter Ladies Weathertite d0rH0F
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PDB ID Not Available
ChEBI ID Not Available
Red Durango Durango Chili Durango Chili VCR Red Chili unknown unknown VCR VCR unknown Red References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 Red Durango Red Durango unknown unknown VCR Chili Durango Red VCR Chili Chili VCR unknown ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.