Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:50:07 UTC
Update Date2022-03-07 02:55:01 UTC
HMDB IDHMDB0036670
Secondary Accession Numbers
  • HMDB36670
Metabolite Identification
Common Name6beta-Hydroxyasiatic acid
Description6beta-Hydroxyasiatic acid, also known as 6b-hydroxyasiatate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 6beta-Hydroxyasiatic acid.
Structure
Data?1563862906
Synonyms
ValueSource
6b-HydroxyasiatateGenerator
6b-Hydroxyasiatic acidGenerator
6beta-HydroxyasiatateGenerator
6Β-hydroxyasiatateGenerator
6Β-hydroxyasiatic acidGenerator
2,3,6,23-Tetrahydroxyurs-12-en-28-Oic acidHMDB
Brahmic acidHMDB
Madecassic acidHMDB
Chemical FormulaC30H48O6
Average Molecular Weight504.6985
Monoisotopic Molecular Weight504.345089268
IUPAC Name(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CAS Registry Number18449-41-7
SMILES
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI Identifier
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
InChI KeyPRAUVHZJPXOEIF-VGKQSNDQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 12-beta-hydroxysteroid
  • 7-hydroxysteroid
  • 7-alpha-hydroxysteroid
  • Steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point293 °CNot Available
Boiling Point641.65 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.321 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.52ALOGPS
logP2.92ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity138.43 m³·mol⁻¹ChemAxon
Polarizability57.5 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-258.48730932474
DeepCCS[M+Na]+232.32730932474
AllCCS[M+H]+219.132859911
AllCCS[M+H-H2O]+217.632859911
AllCCS[M+NH4]+220.432859911
AllCCS[M+Na]+220.832859911
AllCCS[M-H]-214.932859911
AllCCS[M+Na-2H]-217.332859911
AllCCS[M+HCOO]-220.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6beta-Hydroxyasiatic acid[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O3439.7Standard polar33892256
6beta-Hydroxyasiatic acid[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O3980.2Standard non polar33892256
6beta-Hydroxyasiatic acid[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O4417.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6beta-Hydroxyasiatic acid,1TMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4141.4Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #2C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4146.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #3C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4159.4Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #4C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4142.6Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #5C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C4107.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4083.1Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #10C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C4019.7Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #2C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4086.8Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #3C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4055.6Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #4C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C4017.7Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #5C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4083.8Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #6C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4050.3Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #7C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C4020.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #8C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4072.9Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #9C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C4033.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4055.9Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #10C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3952.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #2C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4023.7Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #3C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3982.7Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #4C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4029.8Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #5C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3973.8Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #6C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3952.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #7C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4025.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #8C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3973.5Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #9C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3955.1Semi standard non polar33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4031.1Semi standard non polar33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #2C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3958.8Semi standard non polar33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #3C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3949.5Semi standard non polar33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #4C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3944.8Semi standard non polar33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #5C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3941.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,5TMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C3953.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4360.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #2C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4359.6Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #3C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4376.5Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #4C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4357.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #5C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4340.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4486.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #10C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4445.6Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #2C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4504.4Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #3C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4462.5Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #4C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4450.3Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #5C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4488.7Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #6C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4467.4Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #7C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4458.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #8C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4481.7Semi standard non polar33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #9C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4460.7Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #1C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4643.6Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #10C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4576.9Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #2C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4607.1Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #3C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4586.5Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #4C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4625.5Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #5C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4588.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #6C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4569.0Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #7C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C4616.6Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #8C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4591.2Semi standard non polar33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #9C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C4578.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6beta-Hydroxyasiatic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1001900000-58d89a31533409a2c9d22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6beta-Hydroxyasiatic acid GC-MS (2 TMS) - 70eV, Positivesplash10-001i-1012009000-543a30d2a4e97333557c2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Positive-QTOFsplash10-05n0-0000910000-fda6c51c6f56ac37e55c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Positive-QTOFsplash10-014r-0000900000-bd3be9a0ef9b397bcbe72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Positive-QTOFsplash10-00kf-3211900000-2d60b413d0ced05e3ec42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Negative-QTOFsplash10-0udi-0000960000-ef5e0e8f3cb3e948deaa2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Negative-QTOFsplash10-0pdu-0000910000-b50e34877a2b043e98072016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Negative-QTOFsplash10-0a6r-2000900000-77a51c7f53470e86b6912016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Positive-QTOFsplash10-0a4i-0000790000-ce39baaa5295d1b120dc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Positive-QTOFsplash10-0aor-1100920000-c01a60e23ce72f5d98fc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Positive-QTOFsplash10-00di-2923000000-d4e3da75695a4f6bd34a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Negative-QTOFsplash10-0udi-0000090000-34c89fbdc51389a930282021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Negative-QTOFsplash10-0udi-0000960000-821a399c48ae4dfef8592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Negative-QTOFsplash10-0a4i-0000910000-df6a8f64cd8eba621ccc2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB015600
KNApSAcK IDC00051418
Chemspider ID5142893
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound258809
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1667201
References
Synthesis ReferenceNot 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 ]
  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.