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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:07:47 UTC
Update Date2021-09-26 23:02:43 UTC
HMDB IDHMDB0250970
Secondary Accession NumbersNone
Metabolite Identification
Common NameDelimotecan
DescriptionDelimotecan belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring). Based on a literature review a small amount of articles have been published on Delimotecan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delimotecan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Delimotecan 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 FormulaC31H36N6O8
Average Molecular Weight620.663
Monoisotopic Molecular Weight620.259462143
IUPAC Name2-amino-N-{[({[3-({10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl}oxy)propyl]carbamoyl}methyl)carbamoyl]methyl}acetamide
Traditional Name2-amino-N-{[({[3-({10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl}oxy)propyl]carbamoyl}methyl)carbamoyl]methyl}acetamide
CAS Registry NumberNot Available
SMILES
CCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O
InChI Identifier
InChI=1S/C31H36N6O8/c1-3-18-19-10-17(44-9-5-8-33-26(39)13-35-27(40)14-34-25(38)12-32)6-7-23(19)36-28-20(18)15-37-24(28)11-22-21(29(37)41)16-45-30(42)31(22,43)4-2/h6-7,10-11,43H,3-5,8-9,12-16,32H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)
InChI KeyMWOPHYKKEDTKAZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassCamptothecins
Sub ClassNot Available
Direct ParentCamptothecins
Alternative Parents
Substituents
  • Camptothecin
  • Alpha peptide
  • Pyranopyridine
  • Quinoline
  • Phenol ether
  • Alkyl aryl ether
  • Pyridinone
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Tertiary alcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Ether
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary aliphatic amine
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Primary amine
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.89ALOGPS
logP-2ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.59ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area202.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity161.82 m³·mol⁻¹ChemAxon
Polarizability66.11 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+225.38730932474
DeepCCS[M-H]-222.99130932474
DeepCCS[M-2H]-255.88930932474
DeepCCS[M+Na]+231.23530932474
AllCCS[M+H]+234.332859911
AllCCS[M+H-H2O]+233.532859911
AllCCS[M+NH4]+234.932859911
AllCCS[M+Na]+235.132859911
AllCCS[M-H]-221.232859911
AllCCS[M+Na-2H]-223.932859911
AllCCS[M+HCOO]-226.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DelimotecanCCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O5962.6Standard polar33892256
DelimotecanCCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O3996.9Standard non polar33892256
DelimotecanCCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O6225.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Delimotecan,2TMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)C=C125445.3Semi standard non polar33892256
Delimotecan,2TMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)C=C125291.1Standard non polar33892256
Delimotecan,2TMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)C=C127798.2Standard polar33892256
Delimotecan,2TMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125285.6Semi standard non polar33892256
Delimotecan,2TMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125308.9Standard non polar33892256
Delimotecan,2TMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C127960.9Standard polar33892256
Delimotecan,2TMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125274.0Semi standard non polar33892256
Delimotecan,2TMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125331.8Standard non polar33892256
Delimotecan,2TMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C127924.4Standard polar33892256
Delimotecan,2TMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C)C=C125363.6Semi standard non polar33892256
Delimotecan,2TMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C)C=C125203.8Standard non polar33892256
Delimotecan,2TMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C)C=C128287.6Standard polar33892256
Delimotecan,2TMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)C=C125355.8Semi standard non polar33892256
Delimotecan,2TMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)C=C125239.8Standard non polar33892256
Delimotecan,2TMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)C=C128232.9Standard polar33892256
Delimotecan,2TMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)C=C125324.4Semi standard non polar33892256
Delimotecan,2TMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)C=C125223.1Standard non polar33892256
Delimotecan,2TMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)C=C128025.4Standard polar33892256
Delimotecan,2TMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125397.0Semi standard non polar33892256
Delimotecan,2TMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125351.2Standard non polar33892256
Delimotecan,2TMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C127753.8Standard polar33892256
Delimotecan,2TMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125390.9Semi standard non polar33892256
Delimotecan,2TMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125395.0Standard non polar33892256
Delimotecan,2TMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C127665.7Standard polar33892256
Delimotecan,2TMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125399.4Semi standard non polar33892256
Delimotecan,2TMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125406.8Standard non polar33892256
Delimotecan,2TMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C127681.2Standard polar33892256
Delimotecan,2TMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C125495.3Semi standard non polar33892256
Delimotecan,2TMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C125444.9Standard non polar33892256
Delimotecan,2TMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C127716.0Standard polar33892256
Delimotecan,2TMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125328.8Semi standard non polar33892256
Delimotecan,2TMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125296.8Standard non polar33892256
Delimotecan,2TMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C128163.5Standard polar33892256
Delimotecan,3TMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125301.4Semi standard non polar33892256
Delimotecan,3TMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125305.4Standard non polar33892256
Delimotecan,3TMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C127377.0Standard polar33892256
Delimotecan,3TMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125406.7Semi standard non polar33892256
Delimotecan,3TMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125449.6Standard non polar33892256
Delimotecan,3TMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C127353.2Standard polar33892256
Delimotecan,3TMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125259.6Semi standard non polar33892256
Delimotecan,3TMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125448.6Standard non polar33892256
Delimotecan,3TMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C127223.2Standard polar33892256
Delimotecan,3TMS,isomer #12CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125400.3Semi standard non polar33892256
Delimotecan,3TMS,isomer #12CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125496.3Standard non polar33892256
Delimotecan,3TMS,isomer #12CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C127270.7Standard polar33892256
Delimotecan,3TMS,isomer #13CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125426.7Semi standard non polar33892256
Delimotecan,3TMS,isomer #13CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125470.0Standard non polar33892256
Delimotecan,3TMS,isomer #13CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C127290.7Standard polar33892256
Delimotecan,3TMS,isomer #14CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125184.1Semi standard non polar33892256
Delimotecan,3TMS,isomer #14CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125331.8Standard non polar33892256
Delimotecan,3TMS,isomer #14CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C127579.7Standard polar33892256
Delimotecan,3TMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125298.3Semi standard non polar33892256
Delimotecan,3TMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125345.0Standard non polar33892256
Delimotecan,3TMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C127295.0Standard polar33892256
Delimotecan,3TMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125310.5Semi standard non polar33892256
Delimotecan,3TMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C125355.7Standard non polar33892256
Delimotecan,3TMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C127310.3Standard polar33892256
Delimotecan,3TMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C125429.0Semi standard non polar33892256
Delimotecan,3TMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C125392.2Standard non polar33892256
Delimotecan,3TMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C127372.4Standard polar33892256
Delimotecan,3TMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125236.2Semi standard non polar33892256
Delimotecan,3TMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125256.0Standard non polar33892256
Delimotecan,3TMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C127845.1Standard polar33892256
Delimotecan,3TMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125206.7Semi standard non polar33892256
Delimotecan,3TMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125255.2Standard non polar33892256
Delimotecan,3TMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C127651.1Standard polar33892256
Delimotecan,3TMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125194.9Semi standard non polar33892256
Delimotecan,3TMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C125278.2Standard non polar33892256
Delimotecan,3TMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C127620.4Standard polar33892256
Delimotecan,3TMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125261.1Semi standard non polar33892256
Delimotecan,3TMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125384.6Standard non polar33892256
Delimotecan,3TMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C127290.4Standard polar33892256
Delimotecan,3TMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125268.7Semi standard non polar33892256
Delimotecan,3TMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C125420.5Standard non polar33892256
Delimotecan,3TMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C127289.7Standard polar33892256
Delimotecan,2TBDMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C=C125820.2Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C=C125648.9Standard non polar33892256
Delimotecan,2TBDMS,isomer #1CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C=C127530.6Standard polar33892256
Delimotecan,2TBDMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125725.8Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125639.3Standard non polar33892256
Delimotecan,2TBDMS,isomer #10CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C127712.0Standard polar33892256
Delimotecan,2TBDMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125709.6Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125663.2Standard non polar33892256
Delimotecan,2TBDMS,isomer #11CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C127684.6Standard polar33892256
Delimotecan,2TBDMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C125770.6Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C125551.2Standard non polar33892256
Delimotecan,2TBDMS,isomer #2CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C127944.1Standard polar33892256
Delimotecan,2TBDMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C125765.7Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C125586.5Standard non polar33892256
Delimotecan,2TBDMS,isomer #3CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C127900.0Standard polar33892256
Delimotecan,2TBDMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C125737.1Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C125562.9Standard non polar33892256
Delimotecan,2TBDMS,isomer #4CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C127760.1Standard polar33892256
Delimotecan,2TBDMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125801.7Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125702.2Standard non polar33892256
Delimotecan,2TBDMS,isomer #5CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C127511.9Standard polar33892256
Delimotecan,2TBDMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125796.3Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125748.5Standard non polar33892256
Delimotecan,2TBDMS,isomer #6CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C127434.0Standard polar33892256
Delimotecan,2TBDMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125810.5Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125740.0Standard non polar33892256
Delimotecan,2TBDMS,isomer #7CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C127458.9Standard polar33892256
Delimotecan,2TBDMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125927.0Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125750.9Standard non polar33892256
Delimotecan,2TBDMS,isomer #8CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C127509.8Standard polar33892256
Delimotecan,2TBDMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125749.8Semi standard non polar33892256
Delimotecan,2TBDMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C125638.8Standard non polar33892256
Delimotecan,2TBDMS,isomer #9CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C127861.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delimotecan 10V, Positive-QTOFsplash10-00di-0000129000-c193f9eba35ad40713782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delimotecan 20V, Positive-QTOFsplash10-03di-3100292000-c438e6414b7f0877afdb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delimotecan 40V, Positive-QTOFsplash10-05mo-9803100000-488a9bb927f7a0bf22ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delimotecan 10V, Negative-QTOFsplash10-014i-0000019000-8ec76a9f77926ad4b9062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delimotecan 20V, Negative-QTOFsplash10-00dl-9000020000-4eea9929c278dd033d182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delimotecan 40V, Negative-QTOFsplash10-0006-9001000000-a914b15f0b17b203321b2021-10-12Wishart 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 ID64879968
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 ]