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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:16:07 UTC
Update Date2022-03-07 02:54:05 UTC
HMDB IDHMDB0034423
Secondary Accession Numbers
  • HMDB34423
Metabolite Identification
Common Name2-Deoxycastasterone
Description2-Deoxycastasterone, also known as typhasterol, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols, and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Thus, 2-deoxycastasterone is considered to be a sterol lipid molecule. 2-Deoxycastasterone is found in cereals and cereal products. 2-Deoxycastasterone is a constituent of green tea (Thea sinensis) and wheat grains (Triticum aestivum).
Structure
Data?1592504216
Synonyms
ValueSource
(3alpha,5alpha,22R,23R,24S)-3,22,23-Trihydroxyergostan-6-oneHMDB
(3Α,5α,22R,23R,24S)-3,22,23-trihydroxyergostan-6-oneHMDB
TyphasterolHMDB
2-DeoxycastasteroneChEBI
Chemical FormulaC28H48O4
Average Molecular Weight448.688
Monoisotopic Molecular Weight448.355260026
IUPAC Name(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one
Traditional Name(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one
CAS Registry Number87734-68-7
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
InChI Identifier
InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
InChI KeySBSXXCCMIWEPEE-SELDZKRUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentTrihydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Ergosterol-skeleton
  • Ergostane-skeleton
  • Ecdysteroid
  • Trihydroxy bile acid, alcohol, or derivatives
  • 23-hydroxysteroid
  • 22-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Oxosteroid
  • 6-oxosteroid
  • 3-alpha-hydroxysteroid
  • Cyclic alcohol
  • Ketone
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point227 - 230 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.73ALOGPS
logP4.58ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.64ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.86 m³·mol⁻¹ChemAxon
Polarizability54.05 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-236.57330932474
DeepCCS[M+Na]+210.59330932474
AllCCS[M+H]+212.532859911
AllCCS[M+H-H2O]+210.832859911
AllCCS[M+NH4]+214.132859911
AllCCS[M+Na]+214.632859911
AllCCS[M-H]-209.032859911
AllCCS[M+Na-2H]-211.332859911
AllCCS[M+HCOO]-214.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Deoxycastasterone[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C2734.6Standard polar33892256
2-Deoxycastasterone[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C3623.3Standard non polar33892256
2-Deoxycastasterone[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C3804.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Deoxycastasterone,1TMS,isomer #1CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3689.6Semi standard non polar33892256
2-Deoxycastasterone,1TMS,isomer #2CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3711.3Semi standard non polar33892256
2-Deoxycastasterone,1TMS,isomer #3CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3707.2Semi standard non polar33892256
2-Deoxycastasterone,1TMS,isomer #4CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3549.9Semi standard non polar33892256
2-Deoxycastasterone,1TMS,isomer #5CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3584.2Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #1CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3648.4Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #2CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3660.8Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #3CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3521.5Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #4CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3517.0Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #5CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3704.5Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #6CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3481.3Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #7CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3531.7Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #8CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3447.6Semi standard non polar33892256
2-Deoxycastasterone,2TMS,isomer #9CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3505.8Semi standard non polar33892256
2-Deoxycastasterone,3TMS,isomer #1CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3620.8Semi standard non polar33892256
2-Deoxycastasterone,3TMS,isomer #2CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3446.8Semi standard non polar33892256
2-Deoxycastasterone,3TMS,isomer #3CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3457.9Semi standard non polar33892256
2-Deoxycastasterone,3TMS,isomer #4CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3475.6Semi standard non polar33892256
2-Deoxycastasterone,3TMS,isomer #5CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3489.2Semi standard non polar33892256
2-Deoxycastasterone,3TMS,isomer #6CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3438.4Semi standard non polar33892256
2-Deoxycastasterone,3TMS,isomer #7CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3495.3Semi standard non polar33892256
2-Deoxycastasterone,4TMS,isomer #1CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3437.2Semi standard non polar33892256
2-Deoxycastasterone,4TMS,isomer #1CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3744.7Standard non polar33892256
2-Deoxycastasterone,4TMS,isomer #2CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3472.4Semi standard non polar33892256
2-Deoxycastasterone,4TMS,isomer #2CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3526.8Standard non polar33892256
2-Deoxycastasterone,1TBDMS,isomer #1CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3915.8Semi standard non polar33892256
2-Deoxycastasterone,1TBDMS,isomer #2CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3937.3Semi standard non polar33892256
2-Deoxycastasterone,1TBDMS,isomer #3CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3933.8Semi standard non polar33892256
2-Deoxycastasterone,1TBDMS,isomer #4CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3784.5Semi standard non polar33892256
2-Deoxycastasterone,1TBDMS,isomer #5CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3800.9Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #1CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4106.6Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #2CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4115.1Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #3CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4008.1Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #4CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3947.2Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #5CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C4154.4Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #6CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3935.9Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #7CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3955.1Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #8CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3907.5Semi standard non polar33892256
2-Deoxycastasterone,2TBDMS,isomer #9CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C3937.2Semi standard non polar33892256
2-Deoxycastasterone,3TBDMS,isomer #1CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4294.6Semi standard non polar33892256
2-Deoxycastasterone,3TBDMS,isomer #2CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4153.0Semi standard non polar33892256
2-Deoxycastasterone,3TBDMS,isomer #3CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4116.1Semi standard non polar33892256
2-Deoxycastasterone,3TBDMS,isomer #4CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4161.7Semi standard non polar33892256
2-Deoxycastasterone,3TBDMS,isomer #5CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C4130.3Semi standard non polar33892256
2-Deoxycastasterone,3TBDMS,isomer #6CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C4113.4Semi standard non polar33892256
2-Deoxycastasterone,3TBDMS,isomer #7CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C4161.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxycastasterone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxycastasterone 10V, Positive-QTOFsplash10-00kb-1168900000-e21b26bf853a00be10b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxycastasterone 20V, Positive-QTOFsplash10-0831-9388200000-01e23b1f243a7ef9aa932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxycastasterone 40V, Positive-QTOFsplash10-06r6-6920000000-33e460eecb7123997d962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxycastasterone 10V, Negative-QTOFsplash10-0002-0000900000-ade31abd0a92fec9b0632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxycastasterone 20V, Negative-QTOFsplash10-0002-0202900000-6b1cbe1d04a216142da32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxycastasterone 40V, Negative-QTOFsplash10-0002-4008900000-ac735316e77c4bd865202021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDFDB012821
KNApSAcK IDC00000185
Chemspider ID10378882
KEGG Compound IDC15793
BioCyc IDCPD-719
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13475120
PDB IDNot Available
ChEBI ID27173
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 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.