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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:19:11 UTC
Update Date2021-10-01 21:27:49 UTC
HMDB IDHMDB0251736
Secondary Accession NumbersNone
Metabolite Identification
Common NameElastin
Description1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}ethylidene)amino]-3-methylbutanoyl}-N-methylpyrrolidine-2-carboximidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}ethylidene)amino]-3-methylbutanoyl}-N-methylpyrrolidine-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Elastin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Elastin 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
Synonyms
ValueSource
1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}ethylidene)amino]-3-methylbutanoyl}-N-methylpyrrolidine-2-carboximidateGenerator
Chemical FormulaC27H48N6O6
Average Molecular Weight552.717
Monoisotopic Molecular Weight552.36353329
IUPAC Name1-(2-{2-[2-(2-acetamido-4-methylpentanamido)-3-methylpentanamido]acetamido}-3-methylbutanoyl)-N-methylpyrrolidine-2-carboxamide
Traditional Name1-(2-{2-[2-(2-acetamido-4-methylpentanamido)-3-methylpentanamido]acetamido}-3-methylbutanoyl)-N-methylpyrrolidine-2-carboxamide
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC
InChI Identifier
InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)
InChI KeyDPUYCSDGMSDKKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Leucine or derivatives
  • Isoleucine or derivatives
  • Valine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Pyrrolidine
  • Acetamide
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP10(1.28) g/LALOGPS
logP10(-0.31) g/LChemAxon
logS10(-3.6) g/LALOGPS
pKa (Strongest Acidic)12.04ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area165.81 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity145.31 m³·mol⁻¹ChemAxon
Polarizability60.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
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+H]+230.90630932474
DeepCCS[M-H]-228.51130932474
DeepCCS[M-2H]-261.39330932474
DeepCCS[M+Na]+236.81930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ElastinCCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC4356.3Standard polar33892256
ElastinCCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC3153.7Standard non polar33892256
ElastinCCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC3927.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Elastin,1TMS,isomer #1CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3791.8Semi standard non polar33892256
Elastin,1TMS,isomer #1CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3745.3Standard non polar33892256
Elastin,1TMS,isomer #1CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C5866.7Standard polar33892256
Elastin,1TMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C3844.0Semi standard non polar33892256
Elastin,1TMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C3759.0Standard non polar33892256
Elastin,1TMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C5928.3Standard polar33892256
Elastin,1TMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3888.1Semi standard non polar33892256
Elastin,1TMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3794.0Standard non polar33892256
Elastin,1TMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C5903.8Standard polar33892256
Elastin,1TMS,isomer #4CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3809.6Semi standard non polar33892256
Elastin,1TMS,isomer #4CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3763.4Standard non polar33892256
Elastin,1TMS,isomer #4CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C5949.0Standard polar33892256
Elastin,1TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C3931.4Semi standard non polar33892256
Elastin,1TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C3771.7Standard non polar33892256
Elastin,1TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C5801.5Standard polar33892256
Elastin,2TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3710.8Semi standard non polar33892256
Elastin,2TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3838.2Standard non polar33892256
Elastin,2TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C5374.7Standard polar33892256
Elastin,2TMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3803.6Semi standard non polar33892256
Elastin,2TMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3819.2Standard non polar33892256
Elastin,2TMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C5351.9Standard polar33892256
Elastin,2TMS,isomer #2CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3673.9Semi standard non polar33892256
Elastin,2TMS,isomer #2CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3819.5Standard non polar33892256
Elastin,2TMS,isomer #2CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C5395.4Standard polar33892256
Elastin,2TMS,isomer #3CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3764.4Semi standard non polar33892256
Elastin,2TMS,isomer #3CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3805.5Standard non polar33892256
Elastin,2TMS,isomer #3CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C5299.0Standard polar33892256
Elastin,2TMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3705.9Semi standard non polar33892256
Elastin,2TMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3796.8Standard non polar33892256
Elastin,2TMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C5402.1Standard polar33892256
Elastin,2TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3766.9Semi standard non polar33892256
Elastin,2TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3859.2Standard non polar33892256
Elastin,2TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C5432.0Standard polar33892256
Elastin,2TMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3724.5Semi standard non polar33892256
Elastin,2TMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C3830.1Standard non polar33892256
Elastin,2TMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C5461.8Standard polar33892256
Elastin,2TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C3834.4Semi standard non polar33892256
Elastin,2TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C3823.9Standard non polar33892256
Elastin,2TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C5360.1Standard polar33892256
Elastin,2TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C3726.8Semi standard non polar33892256
Elastin,2TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C3835.7Standard non polar33892256
Elastin,2TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C5437.1Standard polar33892256
Elastin,2TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3855.5Semi standard non polar33892256
Elastin,2TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3848.9Standard non polar33892256
Elastin,2TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C5334.4Standard polar33892256
Elastin,3TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3658.3Semi standard non polar33892256
Elastin,3TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3906.8Standard non polar33892256
Elastin,3TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C4975.9Standard polar33892256
Elastin,3TMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C3739.8Semi standard non polar33892256
Elastin,3TMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C3897.3Standard non polar33892256
Elastin,3TMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C4950.6Standard polar33892256
Elastin,3TMS,isomer #2CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3733.6Semi standard non polar33892256
Elastin,3TMS,isomer #2CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3902.8Standard non polar33892256
Elastin,3TMS,isomer #2CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C4916.6Standard polar33892256
Elastin,3TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3691.8Semi standard non polar33892256
Elastin,3TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3910.8Standard non polar33892256
Elastin,3TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C4995.0Standard polar33892256
Elastin,3TMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3708.0Semi standard non polar33892256
Elastin,3TMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3884.1Standard non polar33892256
Elastin,3TMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C4913.3Standard polar33892256
Elastin,3TMS,isomer #5CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3664.0Semi standard non polar33892256
Elastin,3TMS,isomer #5CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3891.3Standard non polar33892256
Elastin,3TMS,isomer #5CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C5006.7Standard polar33892256
Elastin,3TMS,isomer #6CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3728.6Semi standard non polar33892256
Elastin,3TMS,isomer #6CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3870.8Standard non polar33892256
Elastin,3TMS,isomer #6CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C4945.1Standard polar33892256
Elastin,3TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C3688.4Semi standard non polar33892256
Elastin,3TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C3924.7Standard non polar33892256
Elastin,3TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C5038.4Standard polar33892256
Elastin,3TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3779.9Semi standard non polar33892256
Elastin,3TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3923.5Standard non polar33892256
Elastin,3TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C4970.8Standard polar33892256
Elastin,3TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3747.8Semi standard non polar33892256
Elastin,3TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3893.0Standard non polar33892256
Elastin,3TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C4975.9Standard polar33892256
Elastin,4TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3711.7Semi standard non polar33892256
Elastin,4TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C3981.1Standard non polar33892256
Elastin,4TMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C4566.0Standard polar33892256
Elastin,4TMS,isomer #2CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3696.6Semi standard non polar33892256
Elastin,4TMS,isomer #2CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3994.3Standard non polar33892256
Elastin,4TMS,isomer #2CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C4643.8Standard polar33892256
Elastin,4TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3743.3Semi standard non polar33892256
Elastin,4TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3987.8Standard non polar33892256
Elastin,4TMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C4611.7Standard polar33892256
Elastin,4TMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3719.6Semi standard non polar33892256
Elastin,4TMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3966.2Standard non polar33892256
Elastin,4TMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C4594.8Standard polar33892256
Elastin,4TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C3736.7Semi standard non polar33892256
Elastin,4TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C3993.7Standard non polar33892256
Elastin,4TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)[Si](C)(C)C4628.2Standard polar33892256
Elastin,1TBDMS,isomer #1CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4078.8Semi standard non polar33892256
Elastin,1TBDMS,isomer #1CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C3913.1Standard non polar33892256
Elastin,1TBDMS,isomer #1CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C5733.5Standard polar33892256
Elastin,1TBDMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C4121.7Semi standard non polar33892256
Elastin,1TBDMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C3928.5Standard non polar33892256
Elastin,1TBDMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C5787.9Standard polar33892256
Elastin,1TBDMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C4149.0Semi standard non polar33892256
Elastin,1TBDMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C3965.2Standard non polar33892256
Elastin,1TBDMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C5765.2Standard polar33892256
Elastin,1TBDMS,isomer #4CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C4108.9Semi standard non polar33892256
Elastin,1TBDMS,isomer #4CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C3929.8Standard non polar33892256
Elastin,1TBDMS,isomer #4CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C5803.5Standard polar33892256
Elastin,1TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C4177.9Semi standard non polar33892256
Elastin,1TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C3946.6Standard non polar33892256
Elastin,1TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C5742.4Standard polar33892256
Elastin,2TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4244.6Semi standard non polar33892256
Elastin,2TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4162.2Standard non polar33892256
Elastin,2TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C5284.2Standard polar33892256
Elastin,2TBDMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4327.7Semi standard non polar33892256
Elastin,2TBDMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4138.3Standard non polar33892256
Elastin,2TBDMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C5294.5Standard polar33892256
Elastin,2TBDMS,isomer #2CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4237.1Semi standard non polar33892256
Elastin,2TBDMS,isomer #2CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4136.7Standard non polar33892256
Elastin,2TBDMS,isomer #2CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C5284.9Standard polar33892256
Elastin,2TBDMS,isomer #3CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4286.1Semi standard non polar33892256
Elastin,2TBDMS,isomer #3CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4127.6Standard non polar33892256
Elastin,2TBDMS,isomer #3CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C5258.0Standard polar33892256
Elastin,2TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4239.7Semi standard non polar33892256
Elastin,2TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4126.8Standard non polar33892256
Elastin,2TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5309.8Standard polar33892256
Elastin,2TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C4306.5Semi standard non polar33892256
Elastin,2TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C4185.3Standard non polar33892256
Elastin,2TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C5319.6Standard polar33892256
Elastin,2TBDMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C4296.1Semi standard non polar33892256
Elastin,2TBDMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C4150.3Standard non polar33892256
Elastin,2TBDMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C5337.8Standard polar33892256
Elastin,2TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C4334.8Semi standard non polar33892256
Elastin,2TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C4150.3Standard non polar33892256
Elastin,2TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C5308.9Standard polar33892256
Elastin,2TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4272.6Semi standard non polar33892256
Elastin,2TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4157.8Standard non polar33892256
Elastin,2TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5329.8Standard polar33892256
Elastin,2TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4352.9Semi standard non polar33892256
Elastin,2TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4172.4Standard non polar33892256
Elastin,2TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C5285.5Standard polar33892256
Elastin,3TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4421.1Semi standard non polar33892256
Elastin,3TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4366.5Standard non polar33892256
Elastin,3TBDMS,isomer #1CCC(C)C(C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4975.2Standard polar33892256
Elastin,3TBDMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4500.0Semi standard non polar33892256
Elastin,3TBDMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4357.1Standard non polar33892256
Elastin,3TBDMS,isomer #10CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4979.5Standard polar33892256
Elastin,3TBDMS,isomer #2CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4482.2Semi standard non polar33892256
Elastin,3TBDMS,isomer #2CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4369.7Standard non polar33892256
Elastin,3TBDMS,isomer #2CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4956.0Standard polar33892256
Elastin,3TBDMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4436.0Semi standard non polar33892256
Elastin,3TBDMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4384.3Standard non polar33892256
Elastin,3TBDMS,isomer #3CCC(C)C(C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5002.5Standard polar33892256
Elastin,3TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4465.9Semi standard non polar33892256
Elastin,3TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4337.0Standard non polar33892256
Elastin,3TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C4934.2Standard polar33892256
Elastin,3TBDMS,isomer #5CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4432.4Semi standard non polar33892256
Elastin,3TBDMS,isomer #5CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4351.6Standard non polar33892256
Elastin,3TBDMS,isomer #5CCC(C)C(C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4989.9Standard polar33892256
Elastin,3TBDMS,isomer #6CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4463.4Semi standard non polar33892256
Elastin,3TBDMS,isomer #6CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4341.3Standard non polar33892256
Elastin,3TBDMS,isomer #6CCC(C)C(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4986.0Standard polar33892256
Elastin,3TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4459.5Semi standard non polar33892256
Elastin,3TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4386.4Standard non polar33892256
Elastin,3TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N(C(C(=O)N1CCCC1C(=O)NC)C(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5017.2Standard polar33892256
Elastin,3TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4519.2Semi standard non polar33892256
Elastin,3TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4393.8Standard non polar33892256
Elastin,3TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4997.7Standard polar33892256
Elastin,3TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4507.1Semi standard non polar33892256
Elastin,3TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4352.7Standard non polar33892256
Elastin,3TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(C(=O)N1CCCC1C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4989.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elastin 10V, Positive-QTOFsplash10-0fb9-2921060000-fe146601f5b812c663ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elastin 20V, Positive-QTOFsplash10-00di-9511000000-2eb56dd9b4f07fcdc2132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elastin 40V, Positive-QTOFsplash10-02g9-9400000000-95954a55a52f785e0a752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elastin 10V, Negative-QTOFsplash10-0udi-1101190000-8e3476895c43037223502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elastin 20V, Negative-QTOFsplash10-004i-6912110000-83876a5d0ac33fff2abc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elastin 40V, Negative-QTOFsplash10-052f-9310100000-23359f4448e9f6cf58d82021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID3670708
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4472335
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 ]

Only showing the first 10 proteins. There are 38 proteins in total.

Enzymes

General function:
Involved in copper ion binding
Specific function:
Responsible for the post-translational oxidative deamination of peptidyl lysine residues in precursors to fibrous collagen and elastin. In addition to cross-linking of extracellular matrix proteins, may have a direct role in tumor suppression.
Gene Name:
LOX
Uniprot ID:
P28300
Molecular weight:
46943.67
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans. Isoform 2 has no beta-galactosidase catalytic activity, but plays functional roles in the formation of extracellular elastic fibers (elastogenesis) and in the development of connective tissue. Seems to be identical to the elastin-binding protein (EBP), a major component of the non-integrin cell surface receptor expressed on fibroblasts, smooth muscle cells, chondroblasts, leukocytes, and certain cancer cell types. In elastin producing cells, associates with tropoelastin intracellularly and functions as a recycling molecular chaperone which facilitates the secretions of tropoelastin and its assembly into elastic fibers.
Gene Name:
GLB1
Uniprot ID:
P16278
Molecular weight:
Not Available
General function:
Involved in serine-type endopeptidase activity
Specific function:
Acts upon elastin
Gene Name:
CELA1
Uniprot ID:
Q9UNI1
Molecular weight:
27798.0
General function:
Involved in calcium ion binding
Specific function:
Fibrillins are structural components of 10-12 nm extracellular calcium-binding microfibrils, which occur either in association with elastin or in elastin-free bundles. Fibrillin-1- containing microfibrils provide long-term force bearing structural support
Gene Name:
FBN1
Uniprot ID:
P35555
Molecular weight:
312294.7
General function:
Involved in calcium ion binding
Specific function:
Fibrillins are structural components of 10-12 nm extracellular calcium-binding microfibrils, which occur either in association with elastin or in elastin-free bundles. Fibrillin-2- containing microfibrils regulate the early process of elastic fiber assembly
Gene Name:
FBN2
Uniprot ID:
P35556
Molecular weight:
314772.2
General function:
Involved in calcium ion binding
Specific function:
Fibrillins are structural components of 10-12 nm extracellular calcium-binding microfibrils, which occur either in association with elastin or in elastin-free bundles. Fibrillin- containing microfibrils provide long-term force bearing structural support
Gene Name:
FBN3
Uniprot ID:
Q75N90
Molecular weight:
300352.9
General function:
Involved in metalloendopeptidase activity
Specific function:
May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3
Gene Name:
MMP12
Uniprot ID:
P39900
Molecular weight:
54001.2
General function:
Involved in copper ion binding
Specific function:
Active on elastin and collagen substrates
Gene Name:
LOXL1
Uniprot ID:
Q08397
Molecular weight:
63109.3
General function:
Involved in copper ion binding
Specific function:
Mediates the post-translational oxidative deamination of lysine residues on target proteins leading to the formation of deaminated lysine (allysine). When secreted in extracellular matrix, promotes cross-linking of extracellular matrix proteins by mediating oxidative deamination of peptidyl lysine residues in precursors to fibrous collagen and elastin. Acts as a regulator of sprouting angiogenesis, probably via collagen IV scaffolding. When nuclear, acts as a transcription corepressor and specifically mediates deamination of trimethylated 'Lys-4' of histone H3 (H3K4me3), a specific tag for epigenetic transcriptional activation. Involved in epithelial to mesenchymal transition (EMT) via interaction with SNAI1 and participates in repression of E-cadherin, probably by mediating deamination of histone H3. Also involved in E-cadherin repression following hypoxia, a hallmark of epithelial to mesenchymal transition believed to amplify tumor aggressiveness, suggesting that it may play a role in tumor progression. Acts as a regulator of chondrocyte differentiation, probably by regulating expression of factors that control chondrocyte differentiation.
Gene Name:
LOXL2
Uniprot ID:
Q9Y4K0
Molecular weight:
86724.305
General function:
Involved in copper ion binding
Specific function:
Not Available
Gene Name:
LOXL3
Uniprot ID:
P58215
Molecular weight:
83165.9

Only showing the first 10 proteins. There are 38 proteins in total.