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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 05:31:00 UTC
Update Date2021-10-13 04:42:24 UTC
HMDB IDHMDB0003828
Secondary Accession Numbers
  • HMDB03828
Metabolite Identification
Common NameD-Pantethine
DescriptionD-Pantethine, also known as pantetina or pantomin, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Most vitamin B5 supplements are in the form of calcium pantothenate, a salt of pantothenic acid, with doses in the range of 5 to 10 mg/day. Pantethine is available in the United States as a dietary supplement because of evidence of its health benefits for lowering elevated LDL-cholesterol and triglycerides, and raising HDL-cholesterol (the 'good' cholesterol). In contrast, pantethine is sold as a dietary supplement for lowering blood cholesterol and triglycerides at doses of 500 to 1200 mg/day. These clinical trials were conducted with daily intakes ranging from 600 to 1200 mg/day. Pantethine (bis-pantethine or co-enzyme pantethine) is a dimeric form of pantetheine, which is produced from pantothenic acid (vitamin B5) by the addition of cysteamine. D-Pantethine is a drug. Pantetheine is an intermediate in the production of coenzyme A by the body. In multiple clinical trials of patients with elevated cholesterol and triglycerides, total and LDL cholesterol were decreased by an average of 12%, triglycerides decreased by 19%, and HDL cholesterol was increased by 9%. Pantethine is composed of two molecules of pantetheine linked by a bridging disulfide. Most of the literature on pantethine and lipids is 20 to 30 years old, but recent carefully controlled trials of 600 and 900 mg/d doses have shown similar statistically significant lowering of LDL cholesterol in individuals with greatly or moderately elevated levels of blood lipids. A few trials conducted in Japan tested 300 mg/day and reported decreases in total cholesterol of about 4%, increases in HDL-cholesterol of 5% and inconsistent results for triglycerides. Direct dose-response evidence is not available because no trial tested more than one dose. Within this dose range there is no evidence of a dose-effect relationship, i.e. changes in lipid concentrations overlapped across the range of doses.
Structure
Data?1582752287
Synonyms
ValueSource
(R-(R*,r*))-N,n'-(dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)ChEBI
Bis(pantothenamidoethyl) disulfideChEBI
D-Bis(N-pantothenyl-beta-aminoethyl) disulfideChEBI
D-PantethineChEBI
N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamideChEBI
PantetinaChEBI
PantominChEBI
Bis(pantothenamidoethyl) disulphideGenerator
D-Bis(N-pantothenyl-b-aminoethyl) disulfideGenerator
D-Bis(N-pantothenyl-b-aminoethyl) disulphideGenerator
D-Bis(N-pantothenyl-beta-aminoethyl) disulphideGenerator
D-Bis(N-pantothenyl-β-aminoethyl) disulfideGenerator
D-Bis(N-pantothenyl-β-aminoethyl) disulphideGenerator
N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulphanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamideGenerator
LipodelMeSH
LiponetMeSH
ObliterolMeSH
Pantethine, (D)-(+)-isomerMeSH
Pantethine, 14C-labeled CPDMeSH
PantethineHMDB
PantosinHMDB
Chemical FormulaC22H42N4O8S2
Average Molecular Weight554.721
Monoisotopic Molecular Weight554.24440572
IUPAC Name(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
Traditional Namepantethine
CAS Registry Number16816-67-4
SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChI Identifier
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
InChI KeyDJWYOLJPSHDSAL-ROUUACIJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Organic disulfide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Dialkyldisulfide
  • Sulfenyl compound
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility56640 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available222.51http://allccs.zhulab.cn/database/detail?ID=AllCCS00001303
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP-0.25ALOGPS
logP-3.4ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area197.32 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity139.83 m³·mol⁻¹ChemAxon
Polarizability59.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+226.30731661259
DarkChem[M-H]-214.94331661259
DeepCCS[M+H]+217.89730932474
DeepCCS[M-H]-215.53930932474
DeepCCS[M-2H]-248.42430932474
DeepCCS[M+Na]+223.9930932474
AllCCS[M+H]+223.732859911
AllCCS[M+H-H2O]+223.032859911
AllCCS[M+NH4]+224.432859911
AllCCS[M+Na]+224.532859911
AllCCS[M-H]-210.032859911
AllCCS[M+Na-2H]-213.032859911
AllCCS[M+HCOO]-216.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-PantethineCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO5088.2Standard polar33892256
D-PantethineCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO3842.9Standard non polar33892256
D-PantethineCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO4787.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Pantethine,1TMS,isomer #1CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C4466.5Semi standard non polar33892256
D-Pantethine,1TMS,isomer #2CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO4451.8Semi standard non polar33892256
D-Pantethine,1TMS,isomer #3CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C4473.5Semi standard non polar33892256
D-Pantethine,1TMS,isomer #4CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C4502.8Semi standard non polar33892256
D-Pantethine,2TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C4377.0Semi standard non polar33892256
D-Pantethine,2TMS,isomer #10CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4375.0Semi standard non polar33892256
D-Pantethine,2TMS,isomer #11CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4370.8Semi standard non polar33892256
D-Pantethine,2TMS,isomer #12CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4367.8Semi standard non polar33892256
D-Pantethine,2TMS,isomer #13CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4310.6Semi standard non polar33892256
D-Pantethine,2TMS,isomer #14CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4366.7Semi standard non polar33892256
D-Pantethine,2TMS,isomer #15CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4364.3Semi standard non polar33892256
D-Pantethine,2TMS,isomer #16CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4420.7Semi standard non polar33892256
D-Pantethine,2TMS,isomer #2CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO4347.8Semi standard non polar33892256
D-Pantethine,2TMS,isomer #3CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C4367.0Semi standard non polar33892256
D-Pantethine,2TMS,isomer #4CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C4372.5Semi standard non polar33892256
D-Pantethine,2TMS,isomer #5CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4394.5Semi standard non polar33892256
D-Pantethine,2TMS,isomer #6CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4393.3Semi standard non polar33892256
D-Pantethine,2TMS,isomer #7CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4392.7Semi standard non polar33892256
D-Pantethine,2TMS,isomer #8CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO4342.5Semi standard non polar33892256
D-Pantethine,2TMS,isomer #9CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4347.6Semi standard non polar33892256
D-Pantethine,3TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C4322.0Semi standard non polar33892256
D-Pantethine,3TMS,isomer #10CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4305.7Semi standard non polar33892256
D-Pantethine,3TMS,isomer #11CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4302.8Semi standard non polar33892256
D-Pantethine,3TMS,isomer #12CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4308.5Semi standard non polar33892256
D-Pantethine,3TMS,isomer #13CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4266.0Semi standard non polar33892256
D-Pantethine,3TMS,isomer #14CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4298.4Semi standard non polar33892256
D-Pantethine,3TMS,isomer #15CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4295.5Semi standard non polar33892256
D-Pantethine,3TMS,isomer #16CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4341.0Semi standard non polar33892256
D-Pantethine,3TMS,isomer #17CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4308.7Semi standard non polar33892256
D-Pantethine,3TMS,isomer #18CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4306.6Semi standard non polar33892256
D-Pantethine,3TMS,isomer #19CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4265.9Semi standard non polar33892256
D-Pantethine,3TMS,isomer #2CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4320.7Semi standard non polar33892256
D-Pantethine,3TMS,isomer #20CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4268.3Semi standard non polar33892256
D-Pantethine,3TMS,isomer #21CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4257.5Semi standard non polar33892256
D-Pantethine,3TMS,isomer #22CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4256.0Semi standard non polar33892256
D-Pantethine,3TMS,isomer #23CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4247.4Semi standard non polar33892256
D-Pantethine,3TMS,isomer #24CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4297.1Semi standard non polar33892256
D-Pantethine,3TMS,isomer #25CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4292.0Semi standard non polar33892256
D-Pantethine,3TMS,isomer #26CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4293.7Semi standard non polar33892256
D-Pantethine,3TMS,isomer #27CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4250.5Semi standard non polar33892256
D-Pantethine,3TMS,isomer #28CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4313.4Semi standard non polar33892256
D-Pantethine,3TMS,isomer #3CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4333.7Semi standard non polar33892256
D-Pantethine,3TMS,isomer #4CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C4299.5Semi standard non polar33892256
D-Pantethine,3TMS,isomer #5CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4286.0Semi standard non polar33892256
D-Pantethine,3TMS,isomer #6CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4295.3Semi standard non polar33892256
D-Pantethine,3TMS,isomer #7CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4292.8Semi standard non polar33892256
D-Pantethine,3TMS,isomer #8CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4296.9Semi standard non polar33892256
D-Pantethine,3TMS,isomer #9CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4280.3Semi standard non polar33892256
D-Pantethine,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C4279.2Semi standard non polar33892256
D-Pantethine,4TMS,isomer #10CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C4234.4Semi standard non polar33892256
D-Pantethine,4TMS,isomer #11CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4237.3Semi standard non polar33892256
D-Pantethine,4TMS,isomer #12CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4237.2Semi standard non polar33892256
D-Pantethine,4TMS,isomer #13CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4219.4Semi standard non polar33892256
D-Pantethine,4TMS,isomer #14CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4227.0Semi standard non polar33892256
D-Pantethine,4TMS,isomer #15CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4221.2Semi standard non polar33892256
D-Pantethine,4TMS,isomer #16CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4213.4Semi standard non polar33892256
D-Pantethine,4TMS,isomer #17CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4251.9Semi standard non polar33892256
D-Pantethine,4TMS,isomer #18CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4251.8Semi standard non polar33892256
D-Pantethine,4TMS,isomer #19CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4254.7Semi standard non polar33892256
D-Pantethine,4TMS,isomer #2CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4238.9Semi standard non polar33892256
D-Pantethine,4TMS,isomer #20CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4227.6Semi standard non polar33892256
D-Pantethine,4TMS,isomer #21CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4224.5Semi standard non polar33892256
D-Pantethine,4TMS,isomer #22CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4220.0Semi standard non polar33892256
D-Pantethine,4TMS,isomer #23CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4252.6Semi standard non polar33892256
D-Pantethine,4TMS,isomer #24CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4250.7Semi standard non polar33892256
D-Pantethine,4TMS,isomer #25CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4253.2Semi standard non polar33892256
D-Pantethine,4TMS,isomer #26CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4222.5Semi standard non polar33892256
D-Pantethine,4TMS,isomer #27CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4221.6Semi standard non polar33892256
D-Pantethine,4TMS,isomer #28CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4278.8Semi standard non polar33892256
D-Pantethine,4TMS,isomer #29CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4292.1Semi standard non polar33892256
D-Pantethine,4TMS,isomer #3CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4265.9Semi standard non polar33892256
D-Pantethine,4TMS,isomer #30CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4201.4Semi standard non polar33892256
D-Pantethine,4TMS,isomer #31CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4214.1Semi standard non polar33892256
D-Pantethine,4TMS,isomer #32CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4221.3Semi standard non polar33892256
D-Pantethine,4TMS,isomer #33CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C4220.6Semi standard non polar33892256
D-Pantethine,4TMS,isomer #34CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4219.9Semi standard non polar33892256
D-Pantethine,4TMS,isomer #35CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4203.3Semi standard non polar33892256
D-Pantethine,4TMS,isomer #36CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4206.3Semi standard non polar33892256
D-Pantethine,4TMS,isomer #37CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4268.1Semi standard non polar33892256
D-Pantethine,4TMS,isomer #38CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4241.4Semi standard non polar33892256
D-Pantethine,4TMS,isomer #4CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4264.3Semi standard non polar33892256
D-Pantethine,4TMS,isomer #5CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C4251.6Semi standard non polar33892256
D-Pantethine,4TMS,isomer #6CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4227.3Semi standard non polar33892256
D-Pantethine,4TMS,isomer #7CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4263.0Semi standard non polar33892256
D-Pantethine,4TMS,isomer #8CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4266.8Semi standard non polar33892256
D-Pantethine,4TMS,isomer #9CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4296.2Semi standard non polar33892256
D-Pantethine,1TBDMS,isomer #1CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C4690.9Semi standard non polar33892256
D-Pantethine,1TBDMS,isomer #2CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO4688.8Semi standard non polar33892256
D-Pantethine,1TBDMS,isomer #3CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C4717.9Semi standard non polar33892256
D-Pantethine,1TBDMS,isomer #4CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C4757.3Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C4803.3Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #10CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4872.0Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #11CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4869.8Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #12CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4840.8Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #13CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4789.0Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #14CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4869.6Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #15CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4869.8Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #16CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4936.5Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO4808.3Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #3CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C4821.4Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C4819.8Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #5CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4882.9Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #6CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4883.4Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #7CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4857.1Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #8CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO4842.1Semi standard non polar33892256
D-Pantethine,2TBDMS,isomer #9CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4814.9Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C4950.8Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #10CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5000.0Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #11CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4999.5Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #12CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4986.1Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #13CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4951.6Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #14CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4999.0Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #15CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4997.8Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #16CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5067.9Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #17CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5026.2Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #18CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5026.6Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #19CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4950.8Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4979.7Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #20CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4986.5Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #21CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4973.2Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #22CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4967.2Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #23CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4930.3Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #24CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5034.6Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #25CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5003.0Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #26CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5000.8Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #27CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4950.4Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #28CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCN(C(=O)CCN(C(=O)[C@H](O)C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5031.6Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5009.0Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #4CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C4971.5Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #5CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4964.8Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #6CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N(CCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4995.2Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #7CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN(C(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4993.8Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #8CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCN(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)[Si](C)(C)C(C)(C)C4957.6Semi standard non polar33892256
D-Pantethine,3TBDMS,isomer #9CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4931.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2911110000-ee07e9becfed637be16d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (2 TMS) - 70eV, Positivesplash10-0fi1-3918025000-e79a784fdb02d8f369502017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS ("D-Pantethine,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Pantethine Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-0fb9-0090070000-35b025334d19a78599dd2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Pantethine Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-004i-0290000000-7ca01ded1653a62128e12012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Pantethine Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-0002-1910000000-0861914df9680af5585f2012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 10V, Positive-QTOFsplash10-0fk9-0397760000-1690cb06ca8ac54b1f192017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 20V, Positive-QTOFsplash10-0fk9-4896210000-770cc5821e84f09341a32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 40V, Positive-QTOFsplash10-0ukc-2491000000-77f2b49cc71eb15572802017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 10V, Negative-QTOFsplash10-0zg0-0557490000-504a4c1c47e7ae9adc602017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 20V, Negative-QTOFsplash10-0m2a-4491630000-ecdabd90a79e2305b4162017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 40V, Negative-QTOFsplash10-00dj-7902100000-c405a12b14b9b245f3d62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 10V, Negative-QTOFsplash10-004i-0090030000-c5242747c50df111e1892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 20V, Negative-QTOFsplash10-004j-0490020000-8319f4b4573201095c232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 40V, Negative-QTOFsplash10-00te-7441930000-97c1a57b9bc92dfde3832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 10V, Positive-QTOFsplash10-056r-0000960000-1fa4cd1443a670075b092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 20V, Positive-QTOFsplash10-056r-0010920000-d7688b6ddda98737e0722021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pantethine 40V, Positive-QTOFsplash10-00dr-3643900000-0ab135006644940114732021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11190
Phenol Explorer Compound IDNot Available
FooDB IDFDB023231
KNApSAcK IDNot Available
Chemspider ID398402
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPantethine
METLIN IDNot Available
PubChem Compound452306
PDB IDNot Available
ChEBI ID31959
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1364211
References
Synthesis ReferenceKopelevich, V. M.; Gunar, V. I. Methods for obtaining D-pantethine. Eksperimental'naya Meditsina (Riga) (1991), 27 128-31.
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available