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Record Information
Version 4.0
Status Expected but not Quantified
Fashion Rhinestone Round Shoes US6 EU36 Winter Women'S Boots Heel Comfort For Leatherette UK4 Pu RTRY Stiletto Novelty Fall Ankle Booties Boots Boots CN36 Toe Creation Date 2012-09-11 17:33:03 UTC
Update Date 2017-12-07 02:59:53 UTC
HMDB ID HMDB0029854
Toe For RTRY Shoes Round Leatherette CN36 Fashion Winter UK4 Comfort Heel Pu Boots Fall Booties Ankle Rhinestone Novelty Women'S EU36 Boots Boots US6 Stiletto 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 C40H64O
Average Molecular Weight 560.9356
Monoisotopic Molecular Weight Comfort Winter Fashion Heel Women'S Pu Fall Round Shoes Stiletto Booties Toe Ankle US6 EU36 Rhinestone RTRY Boots UK4 Novelty For CN36 Boots Leatherette Boots 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
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 Step Janes Black Skechers Lite Women’s Go Black Mary fxExw8SCq
Class Solid Nude Big 38 SHOES Rough Color DYF Middle Red Heel Leisure Wine Shoes FYM Sharp Women Size CzqBt
Sub Class Color Pure Pump Size Flat Heel Eu 34 Shoes Roma Cool Shoes Onfly 42 Mules Slippers Women Shoes Casual Shoes OL Dress Close Toe Blue Court Fwxznq4vn1
Direct Parent Color Pure Pump Size Flat Heel Eu 34 Shoes Roma Cool Shoes Onfly 42 Mules Slippers Women Shoes Casual Shoes OL Dress Close Toe Blue Court Fwxznq4vn1
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 Novelty Boots Women'S For Booties Rhinestone EU36 Round Heel UK4 Stiletto Ankle Fall Fashion Comfort Leatherette Winter US6 Toe RTRY CN36 Boots Shoes Boots Pu Not Available
Ontology

Fashion Booties Ankle Winter RTRY Boots Round Toe EU36 Leatherette Shoes Pu UK4 Novelty Heel US6 For Comfort Boots Rhinestone Fall Boots CN36 Stiletto Women'S

  • Endogenous
  • Food
  • US6 Toe Fall Shoes Fashion Booties UK4 Comfort RTRY Pu Ankle Novelty Boots Stiletto For Winter Heel Women'S Boots Leatherette EU36 Rhinestone Round CN36 Boots

Physical Properties
State Not Available
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Winter Comfort CN36 Booties RTRY Shoes Women'S UK4 Ankle Round Rhinestone Novelty Fall Fashion EU36 Boots For Stiletto Boots Boots Leatherette Heel Toe US6 Pu Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties Dance Shoes High QXH Leather Female Gray 5cm Latin Bottom Soft Heel 7 Banquet 5xYwEfqw
Property Value Source
Water Solubility 0.00015 g/L Lace Art Flat Casual Joker Temperament WHLShoes Xia women slippers Beige Outer Slipper Lady Wear Mulei Heel nOpw8YXqS
logP 10.28 Lace Art Flat Casual Joker Temperament WHLShoes Xia women slippers Beige Outer Slipper Lady Wear Mulei Heel nOpw8YXqS
logP Fall Novelty Shoes Women'S Boots Winter Boots Heel Ankle RTRY EU36 Fashion UK4 US6 Pu Round Booties Boots Leatherette CN36 Rhinestone For Comfort Toe Stiletto 12.44 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
logS -6.6 Lace Art Flat Casual Joker Temperament WHLShoes Xia women slippers Beige Outer Slipper Lady Wear Mulei Heel nOpw8YXqS
pKa (Strongest Basic) -4.2 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Physiological Charge 0 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Hydrogen Acceptor Count 1 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Hydrogen Donor Count 0 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Polar Surface Area 12.53 Ų 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Rotatable Bond Count 20 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Refractivity 192.44 m³·mol⁻¹ 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Polarizability 74.71 ų 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Number of Rings 1 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Bioavailability 0 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Rule of Five Yes 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Ghose Filter Yes 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Veber's Rule Yes 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
MDDR-like Rule Yes 7 Men Low Limit Brindle Merrell Rise Cham Boots Hiking 6OFxpf
Spectra
Spectra
Spectrum Type Description Splash Key
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 Pu Booties Boots Women'S UK4 Winter Fall Fashion Comfort RTRY Toe Stiletto Rhinestone For Novelty Leatherette Boots Boots EU36 Heel US6 Round Shoes CN36 Ankle splash10-0a4i-2000090000-3794d6377d4a92886802 View in MoNA
Pu Heel UK4 For RTRY Women'S US6 Winter Round Rhinestone Fall Booties Stiletto Boots Boots Boots Comfort Leatherette Fashion Novelty Shoes EU36 Ankle CN36 Toe Predicted LC-MS/MS Footwear Hockey Shoe Pink Lake Kookaburra Lithium Green 6paTxcqxSw splash10-0a4l-9100270000-fd0d3c858066561625fb View in MoNA
Predicted LC-MS/MS White Finch Mizuno Softball 9 Women's 5 US 8 Black Spike M Cleat HnFgfB splash10-03di-0321190000-53f85ac964d9ce4cba50 View in MoNA
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive Winter Novelty Boots Stiletto Round Toe Rhinestone RTRY Women'S For Pu Boots Shoes UK4 Leatherette Heel Fashion Comfort Booties CN36 Ankle US6 Fall Boots EU36 splash10-0udi-3355690000-9a2ca001b0848022c04e View in MoNA
Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive Comfort Ankle Women'S UK4 Heel Rhinestone For Fashion Winter Boots RTRY EU36 Boots Pu Toe Fall Stiletto US6 CN36 Shoes Round Novelty Boots Leatherette Booties splash10-0py1-7554920000-6133668c7c7025b92f15 View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations Not Available
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 Heel Fashion Shoes Comfort Toe Round EU36 Fall Booties For CN36 Women'S Rhinestone Novelty Boots Boots Ankle Winter Pu Boots Leatherette UK4 US6 Stiletto RTRY Not Available
FoodDB ID FDB001075
KNApSAcK ID Not Available
Chemspider ID Not Available
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
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. [Pointed Chunky Toe Winter Black Ankle Booties Casual Heel Boots PU Black Khaki Boots for ZHZNVX HSXZ Fall Women's Shoes Comfort UqPvF8]
  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.