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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:45:59 UTC
Update Date2021-09-26 23:18:10 UTC
HMDB IDHMDB0260197
Secondary Accession NumbersNone
Metabolite Identification
Common Name(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Description14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on 14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8s,9s,10s,11s,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H48O5
Average Molecular Weight488.709
Monoisotopic Molecular Weight488.350174646
IUPAC Name14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
Traditional Name14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-1-nonyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C
InChI Identifier
InChI=1S/C30H48O5/c1-4-5-6-7-8-9-10-15-29-24(12-11-21-18-22(32)13-16-27(21,29)2)23-14-17-30(35,26(34)20-31)28(23,3)19-25(29)33/h18,23-25,31,33,35H,4-17,19-20H2,1-3H3
InChI KeyUKTFAXVSENNPCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • 21-hydroxysteroid
  • 20-oxosteroid
  • Androgen-skeleton
  • Androstane-skeleton
  • 17-hydroxysteroid
  • 11-hydroxysteroid
  • Oxosteroid
  • 3-oxosteroid
  • 3-oxo-delta-4-steroid
  • Delta-4-steroid
  • Cyclohexenone
  • Tertiary alcohol
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP5.71ALOGPS
logP5.21ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity138.61 m³·mol⁻¹ChemAxon
Polarizability57.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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]+220.0432859911
AllCCS[M+H-H2O]+218.53832859911
AllCCS[M+Na]+221.79532859911
AllCCS[M+NH4]+221.40632859911
AllCCS[M-H]-218.42332859911
AllCCS[M+Na-2H]-220.9132859911
AllCCS[M+HCOO]-223.79832859911
DeepCCS[M-2H]-254.84630932474
DeepCCS[M+Na]+230.58130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneCCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C3484.3Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneCCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C3771.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneCCCCCCCCCC12C(O)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC21C3985.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4240.4Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C3932.2Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4444.0Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4203.1Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C3879.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4354.3Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4240.4Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3972.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4406.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4037.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3840.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4443.4Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4141.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3934.7Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4442.9Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4235.1Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3931.4Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4266.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3993.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3845.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4314.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4058.8Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3900.4Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4310.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4000.3Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3890.2Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4380.8Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4065.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3965.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4377.8Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3899.3Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3876.2Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4431.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3965.7Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C3887.0Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(=O)CCC12C4216.2Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4068.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3933.4Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4192.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3864.9Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3872.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4274.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3876.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3914.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4355.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5CCCCCCCCCC12C(O)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3956.1Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5CCCCCCCCCC12C(O)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4001.1Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5CCCCCCCCCC12C(O)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4325.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3852.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C3886.8Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC1=CC(O[Si](C)(C)C)=CCC12C4177.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4467.9Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4192.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,1TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(=O)CCC12C4569.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4671.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4350.6Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(=O)CCC12C4518.7Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4700.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4442.1Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4587.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4546.9Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4298.9Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4631.1Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4632.6Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4343.3Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4616.5Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4910.3Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4567.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4449.8Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4753.8Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4439.5Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4502.3Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4801.0Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4464.9Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #3CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4488.9Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4751.7Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4490.0Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #4CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(=O)CCC12C4599.6Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4801.5Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4545.7Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #5CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4575.9Standard polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4633.6Semi standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4422.1Standard non polar33892256
(8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,3TBDMS,isomer #6CCCCCCCCCC12C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C1CCC1=CC(O[Si](C)(C)C(C)(C)C)=CCC12C4648.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abl-4704900000-260437e72b8f384a56592021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (8S,9S,10S,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-nonyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TBDMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]