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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 05:31:00 UTC

Update Date

2021-10-13 04:42:24 UTC

HMDB ID

HMDB0003828

Secondary Accession Numbers

HMDB03828

Metabolite Identification

Common Name

D-Pantethine

Description

D-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900072D          

 36 35  0  0  1  0            999 V2000
    9.8067   -6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212   -7.6588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5212   -8.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -8.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -9.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9501  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9501  -10.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646  -11.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646  -12.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2368  -17.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -18.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3803  -21.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2356   -7.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -8.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356  -11.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -15.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4784  -20.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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 10  9  1  0  0  0  0
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  1 26  1  0  0  0  0
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  2 28  1  0  0  0  0
  3 29  1  1  0  0  0
  4 30  2  0  0  0  0
  8 31  2  0  0  0  0
 17 32  2  0  0  0  0
 21 33  2  0  0  0  0
 22 34  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END

HMDB0003828
     RDKit          3D
D-Pantethine
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.1879   -1.7115   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3861   -0.2924   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3875    1.0825    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120    0.5780   -0.9987 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4804    1.8938   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0168    0.0586   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995   -1.1202   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9157    0.3463    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -0.0882   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6267   -1.1004   -0.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1164   -0.2603    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1498    1.5295    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4831   -1.2708   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013   -1.3148   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   -1.7546    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END


  Mrv1652305271900072D          

 36 35  0  0  1  0            999 V2000
    9.8067   -6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212   -7.6588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5212   -8.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -8.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -9.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9501  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9501  -10.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646  -11.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646  -12.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3791  -12.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3791  -13.4338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8080  -15.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8080  -15.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3803  -21.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5245   -8.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -7.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -8.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2368  -15.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6659  -18.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368  -20.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9481  -19.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4784  -20.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  1  0  0  0
  4 30  2  0  0  0  0
  8 31  2  0  0  0  0
 17 32  2  0  0  0  0
 21 33  2  0  0  0  0
 22 34  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003828

> <DATABASE_NAME>
hmdb

> <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_KEY>
DJWYOLJPSHDSAL-ROUUACIJSA-N

> <FORMULA>
C22H42N4O8S2

> <MOLECULAR_WEIGHT>
554.721

> <EXACT_MASS>
554.24440572

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.41677010534338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-3.379128931333332

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.980423925289173

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.383448763384695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786005263248618

> <JCHEM_POLAR_SURFACE_AREA>
197.31999999999996

> <JCHEM_REFRACTIVITY>
139.8344

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantethine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003828
     RDKit          3D
D-Pantethine
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.1879   -1.7115   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3861   -0.2924   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7220    0.2490   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2071   -0.2178    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3875    1.0825    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120    0.5780   -0.9987 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4804    1.8938   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0168    0.0586   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995   -1.1202   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1672    0.8538    0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157    0.3463    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -0.0882   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -0.5957    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.5740    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.1004   -0.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.5857    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4890    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    0.8143   -0.2286 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.1333   -1.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.4937   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -0.2603    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.0804    0.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.4603    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -0.9684   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -0.2915    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761   -0.8873   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -0.7494    0.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    0.5206    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    1.5295    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    0.7647    0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3761    2.1360    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3114    0.3587   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -1.1062   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1460    1.1126   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.7230    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663    0.0141    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1808   -2.2339   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7467   -1.7026   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5974   -2.3059   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9447    1.1369   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5263   -0.5186   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6317    0.5779   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1816   -0.5224    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9782   -0.8701    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2265    1.1741    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3713    0.5269   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0334    2.5365   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4781    1.8511    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3907    1.0864    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.5004    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    0.7745   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -0.8572   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.1276   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -2.3789    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -2.0181   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.8934    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -0.0533    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.2285   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.5760   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.3398    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.0085    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.3398    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    0.7719    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -0.8363    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.3659   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -1.9305   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -1.6427    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    0.2462    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8139    2.5634    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   -1.2708   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013   -1.3148   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   -1.7546    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101    1.6005   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3574    1.8648   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    0.4032   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454    1.7950    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795    0.4591   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   -0.8054    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  6
  7 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 30 68  1  1
 31 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      18.306 -11.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.306 -13.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.640 -14.296   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.640 -15.836   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      20.973 -16.606   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      20.973 -18.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.307 -18.916   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.307 -20.456   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      23.641 -21.226   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      23.641 -22.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.974 -23.536   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      24.974 -25.076   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      26.308 -25.846   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      26.308 -27.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.642 -28.156   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      27.642 -29.696   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      28.975 -30.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.975 -32.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.309 -32.776   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      30.309 -34.316   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      31.642 -35.086   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.642 -36.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.976 -37.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.976 -38.936   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      34.310 -39.706   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.972 -11.216   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.789 -13.259   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.779 -14.973   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.973 -13.526   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.306 -16.606   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      20.973 -21.226   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      30.309 -29.696   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      32.976 -34.316   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      30.309 -37.396   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.503 -35.949   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.493 -37.664   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
CONECT    2    1    3   27   28                                             
CONECT    3    2    4   29                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   35   36                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32   17                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   23                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0003828
HETATM    1  C1  UNL     1     -11.188  -1.712  -0.819  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.386  -0.292  -0.347  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.722   0.249  -0.758  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.207  -0.218   1.160  1.00  0.00           C  
HETATM    5  O1  UNL     1     -11.388   1.082   1.610  1.00  0.00           O  
HETATM    6  C5  UNL     1     -10.312   0.578  -0.999  1.00  0.00           C  
HETATM    7  O2  UNL     1     -10.480   1.894  -0.572  1.00  0.00           O  
HETATM    8  C6  UNL     1      -9.017   0.059  -0.487  1.00  0.00           C  
HETATM    9  O3  UNL     1      -8.699  -1.120  -0.766  1.00  0.00           O  
HETATM   10  N1  UNL     1      -8.167   0.854   0.285  1.00  0.00           N  
HETATM   11  C7  UNL     1      -6.916   0.346   0.779  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.951  -0.088  -0.300  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.696  -0.596   0.323  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.589  -0.574   1.572  1.00  0.00           O  
HETATM   15  N2  UNL     1      -3.627  -1.100  -0.448  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.424  -1.586   0.187  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.745  -0.489   0.980  1.00  0.00           C  
HETATM   18  S1  UNL     1      -1.312   0.814  -0.229  1.00  0.00           S  
HETATM   19  S2  UNL     1       0.183   0.133  -1.559  1.00  0.00           S  
HETATM   20  C12 UNL     1       1.860   0.494  -0.992  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.116  -0.260   0.281  1.00  0.00           C  
HETATM   22  N3  UNL     1       3.425  -0.080   0.827  1.00  0.00           N  
HETATM   23  C14 UNL     1       4.573  -0.460   0.105  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.420  -0.968  -1.043  1.00  0.00           O  
HETATM   25  C15 UNL     1       5.956  -0.291   0.637  1.00  0.00           C  
HETATM   26  C16 UNL     1       6.976  -0.887  -0.288  1.00  0.00           C  
HETATM   27  N4  UNL     1       8.343  -0.749   0.180  1.00  0.00           N  
HETATM   28  C17 UNL     1       8.891   0.521   0.369  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.150   1.529   0.121  1.00  0.00           O  
HETATM   30  C18 UNL     1      10.257   0.765   0.835  1.00  0.00           C  
HETATM   31  O7  UNL     1      10.376   2.136   1.133  1.00  0.00           O  
HETATM   32  C19 UNL     1      11.311   0.359  -0.160  1.00  0.00           C  
HETATM   33  C20 UNL     1      11.305  -1.106  -0.515  1.00  0.00           C  
HETATM   34  C21 UNL     1      11.146   1.113  -1.468  1.00  0.00           C  
HETATM   35  C22 UNL     1      12.669   0.723   0.468  1.00  0.00           C  
HETATM   36  O8  UNL     1      12.766   0.014   1.645  1.00  0.00           O  
HETATM   37  H1  UNL     1     -12.181  -2.234  -0.922  1.00  0.00           H  
HETATM   38  H2  UNL     1     -10.747  -1.703  -1.834  1.00  0.00           H  
HETATM   39  H3  UNL     1     -10.597  -2.306  -0.106  1.00  0.00           H  
HETATM   40  H4  UNL     1     -12.945   1.137  -0.131  1.00  0.00           H  
HETATM   41  H5  UNL     1     -13.526  -0.519  -0.666  1.00  0.00           H  
HETATM   42  H6  UNL     1     -12.632   0.578  -1.822  1.00  0.00           H  
HETATM   43  H7  UNL     1     -10.182  -0.522   1.446  1.00  0.00           H  
HETATM   44  H8  UNL     1     -11.978  -0.870   1.637  1.00  0.00           H  
HETATM   45  H9  UNL     1     -12.227   1.174   2.136  1.00  0.00           H  
HETATM   46  H10 UNL     1     -10.371   0.527  -2.092  1.00  0.00           H  
HETATM   47  H11 UNL     1     -10.033   2.537  -1.201  1.00  0.00           H  
HETATM   48  H12 UNL     1      -8.478   1.851   0.495  1.00  0.00           H  
HETATM   49  H13 UNL     1      -6.391   1.086   1.433  1.00  0.00           H  
HETATM   50  H14 UNL     1      -7.165  -0.500   1.463  1.00  0.00           H  
HETATM   51  H15 UNL     1      -5.698   0.774  -0.974  1.00  0.00           H  
HETATM   52  H16 UNL     1      -6.416  -0.857  -0.932  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.695  -1.128  -1.478  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.691  -2.379   0.933  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.704  -2.018  -0.510  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.793  -0.893   1.370  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.348  -0.053   1.775  1.00  0.00           H  
HETATM   58  H22 UNL     1       2.541   0.229  -1.803  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.887   1.576  -0.731  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.971  -1.340   0.063  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.345  -0.009   1.064  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.558   0.340   1.779  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.083   0.772   0.861  1.00  0.00           H  
HETATM   64  H28 UNL     1       6.069  -0.836   1.616  1.00  0.00           H  
HETATM   65  H29 UNL     1       6.844  -0.366  -1.281  1.00  0.00           H  
HETATM   66  H30 UNL     1       6.680  -1.931  -0.483  1.00  0.00           H  
HETATM   67  H31 UNL     1       8.839  -1.643   0.366  1.00  0.00           H  
HETATM   68  H32 UNL     1      10.497   0.246   1.788  1.00  0.00           H  
HETATM   69  H33 UNL     1      10.814   2.563   0.363  1.00  0.00           H  
HETATM   70  H34 UNL     1      10.483  -1.271  -1.233  1.00  0.00           H  
HETATM   71  H35 UNL     1      12.301  -1.315  -0.999  1.00  0.00           H  
HETATM   72  H36 UNL     1      11.154  -1.755   0.359  1.00  0.00           H  
HETATM   73  H37 UNL     1      12.110   1.600  -1.710  1.00  0.00           H  
HETATM   74  H38 UNL     1      10.357   1.865  -1.462  1.00  0.00           H  
HETATM   75  H39 UNL     1      10.915   0.403  -2.305  1.00  0.00           H  
HETATM   76  H40 UNL     1      12.645   1.795   0.674  1.00  0.00           H  
HETATM   77  H41 UNL     1      13.479   0.459  -0.258  1.00  0.00           H  
HETATM   78  H42 UNL     1      13.323  -0.805   1.563  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    6
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5   45
CONECT    6    7    8   46
CONECT    7   47
CONECT    8    9    9   10
CONECT   10   11   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   14   15
CONECT   15   16   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19
CONECT   19   20
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   62
CONECT   23   24   24   25
CONECT   25   26   63   64
CONECT   26   27   65   66
CONECT   27   28   67
CONECT   28   29   29   30
CONECT   30   31   32   68
CONECT   31   69
CONECT   32   33   34   35
CONECT   33   70   71   72
CONECT   34   73   74   75
CONECT   35   36   76   77
CONECT   36   78
END

HMDB0003828
     RDKit          3D
D-Pantethine
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.1879   -1.7115   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3861   -0.2924   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7220    0.2490   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2071   -0.2178    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3875    1.0825    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120    0.5780   -0.9987 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4804    1.8938   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0168    0.0586   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995   -1.1202   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1672    0.8538    0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157    0.3463    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -0.0882   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -0.5957    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.5740    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.1004   -0.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.5857    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4890    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    0.8143   -0.2286 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.1333   -1.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.4937   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -0.2603    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.0804    0.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.4603    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -0.9684   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -0.2915    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761   -0.8873   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -0.7494    0.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    0.5206    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    1.5295    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    0.7647    0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3761    2.1360    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3114    0.3587   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -1.1062   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1460    1.1126   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.7230    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663    0.0141    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1808   -2.2339   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7467   -1.7026   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5974   -2.3059   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9447    1.1369   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5263   -0.5186   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6317    0.5779   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1816   -0.5224    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9782   -0.8701    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2265    1.1741    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3713    0.5269   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0334    2.5365   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4781    1.8511    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3907    1.0864    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.5004    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    0.7745   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -0.8572   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.1276   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -2.3789    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -2.0181   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.8934    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -0.0533    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.2285   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.5760   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.3398    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.0085    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.3398    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    0.7719    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -0.8363    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.3659   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -1.9305   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -1.6427    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    0.2462    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8139    2.5634    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   -1.2708   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013   -1.3148   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   -1.7546    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101    1.6005   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3574    1.8648   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    0.4032   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454    1.7950    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795    0.4591   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   -0.8054    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  6
  7 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 30 68  1  1
 31 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R-(R,r))-N,n'-(dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)	ChEBI
Bis(pantothenamidoethyl) disulfide	ChEBI
D-Bis(N-pantothenyl-beta-aminoethyl) disulfide	ChEBI
D-Pantethine	ChEBI
N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide	ChEBI
Pantetina	ChEBI
Pantomin	ChEBI
Bis(pantothenamidoethyl) disulphide	Generator
D-Bis(N-pantothenyl-b-aminoethyl) disulfide	Generator
D-Bis(N-pantothenyl-b-aminoethyl) disulphide	Generator
D-Bis(N-pantothenyl-beta-aminoethyl) disulphide	Generator
D-Bis(N-pantothenyl-β-aminoethyl) disulfide	Generator
D-Bis(N-pantothenyl-β-aminoethyl) disulphide	Generator
N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulphanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide	Generator
Lipodel	MeSH
Liponet	MeSH
Obliterol	MeSH
Pantethine, (D)-(+)-isomer	MeSH
Pantethine, 14C-labeled CPD	MeSH
Pantethine	HMDB
Pantosin	HMDB

Chemical Formula

C₂₂H₄₂N₄O₈S₂

Average Molecular Weight

554.721

Monoisotopic Molecular Weight

554.24440572

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 Name

pantethine

CAS Registry Number

16816-67-4

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 Key

DJWYOLJPSHDSAL-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta 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 Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:31959 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0003828)

Source

Endogenous

Endogenous (HMDB: HMDB0003828)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0003828)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	56640 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	222.51	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001303

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-3.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.32 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	139.83 m³·mol⁻¹	ChemAxon
Polarizability	59.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.307	31661259
DarkChem	[M-H]-	214.943	31661259
DeepCCS	[M+H]+	217.897	30932474
DeepCCS	[M-H]-	215.539	30932474
DeepCCS	[M-2H]-	248.424	30932474
DeepCCS	[M+Na]+	223.99	30932474
AllCCS	[M+H]+	223.7	32859911
AllCCS	[M+H-H2O]+	223.0	32859911
AllCCS	[M+NH4]+	224.4	32859911
AllCCS	[M+Na]+	224.5	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	213.0	32859911
AllCCS	[M+HCOO]-	216.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Pantethine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	5088.2	Standard polar	33892256
D-Pantethine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	3842.9	Standard non polar	33892256
D-Pantethine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	4787.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Pantethine,1TMS,isomer #1	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[Si](C)(C)C	4466.5	Semi standard non polar	33892256
D-Pantethine,1TMS,isomer #2	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O[Si](C)(C)C)C(C)(C)CO	4451.8	Semi standard non polar	33892256
D-Pantethine,1TMS,isomer #3	CC(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	4473.5	Semi standard non polar	33892256
D-Pantethine,1TMS,isomer #4	CC(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	4502.8	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #1	CC(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)C	4377.0	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #10	CC(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	4375.0	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #11	CC(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	4370.8	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #12	CC(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	4367.8	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #13	CC(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	4310.6	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #14	CC(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	4366.7	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #15	CC(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	4364.3	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #16	CC(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	4420.7	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #2	CC(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	4347.8	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #3	CC(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)C	4367.0	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #4	CC(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	4372.5	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #5	CC(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)C	4394.5	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #6	CC(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)C	4393.3	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #7	CC(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)C	4392.7	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #8	CC(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	4342.5	Semi standard non polar	33892256
D-Pantethine,2TMS,isomer #9	CC(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	4347.6	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #1	CC(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)C	4322.0	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #10	CC(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)C	4305.7	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #11	CC(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)C	4302.8	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #12	CC(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)C	4308.5	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #13	CC(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)C	4266.0	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #14	CC(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	4298.4	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #15	CC(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	4295.5	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #16	CC(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)C	4341.0	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #17	CC(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)C	4308.7	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #18	CC(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)C	4306.6	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #19	CC(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	4265.9	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #2	CC(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)C	4320.7	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #20	CC(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	4268.3	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #21	CC(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	4257.5	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #22	CC(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	4256.0	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #23	CC(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	4247.4	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #24	CC(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	4297.1	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #25	CC(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	4292.0	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #26	CC(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	4293.7	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #27	CC(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	4250.5	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #28	CC(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	4313.4	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #3	CC(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)C	4333.7	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #4	CC(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)C	4299.5	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #5	CC(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	4286.0	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #6	CC(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	4295.3	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #7	CC(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	4292.8	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #8	CC(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	4296.9	Semi standard non polar	33892256
D-Pantethine,3TMS,isomer #9	CC(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)C	4280.3	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #1	CC(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)C	4279.2	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #10	CC(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)C	4234.4	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #11	CC(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)C	4237.3	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #12	CC(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)C	4237.2	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #13	CC(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)C	4219.4	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #14	CC(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)C	4227.0	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #15	CC(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)C	4221.2	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #16	CC(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)C	4213.4	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #17	CC(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)C	4251.9	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #18	CC(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)C	4251.8	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #19	CC(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)C	4254.7	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #2	CC(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)C	4238.9	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #20	CC(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)C	4227.6	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #21	CC(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)C	4224.5	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #22	CC(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)C	4220.0	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #23	CC(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)C	4252.6	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #24	CC(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)C	4250.7	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #25	CC(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)C	4253.2	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #26	CC(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)C	4222.5	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #27	CC(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)C	4221.6	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #28	CC(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)C	4278.8	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #29	CC(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)C	4292.1	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #3	CC(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)C	4265.9	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #30	CC(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)C	4201.4	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #31	CC(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)C	4214.1	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #32	CC(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)C	4221.3	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #33	CC(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)C	4220.6	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #34	CC(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)C	4219.9	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #35	CC(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)C	4203.3	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #36	CC(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)C	4206.3	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #37	CC(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)C	4268.1	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #38	CC(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)C	4241.4	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #4	CC(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)C	4264.3	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #5	CC(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)C	4251.6	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #6	CC(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)C	4227.3	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #7	CC(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)C	4263.0	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #8	CC(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)C	4266.8	Semi standard non polar	33892256
D-Pantethine,4TMS,isomer #9	CC(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)C	4296.2	Semi standard non polar	33892256
D-Pantethine,1TBDMS,isomer #1	CC(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)C	4690.9	Semi standard non polar	33892256
D-Pantethine,1TBDMS,isomer #2	CC(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	4688.8	Semi standard non polar	33892256
D-Pantethine,1TBDMS,isomer #3	CC(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	4717.9	Semi standard non polar	33892256
D-Pantethine,1TBDMS,isomer #4	CC(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	4757.3	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #1	CC(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)C	4803.3	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #10	CC(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	4872.0	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #11	CC(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	4869.8	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #12	CC(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	4840.8	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #13	CC(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	4789.0	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #14	CC(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	4869.6	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #15	CC(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	4869.8	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #16	CC(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	4936.5	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #2	CC(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	4808.3	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #3	CC(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)C	4821.4	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #4	CC(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	4819.8	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #5	CC(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)C	4882.9	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #6	CC(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)C	4883.4	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #7	CC(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)C	4857.1	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #8	CC(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	4842.1	Semi standard non polar	33892256
D-Pantethine,2TBDMS,isomer #9	CC(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	4814.9	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #1	CC(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)C	4950.8	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #10	CC(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)C	5000.0	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #11	CC(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)C	4999.5	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #12	CC(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)C	4986.1	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #13	CC(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)C	4951.6	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #14	CC(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)C	4999.0	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #15	CC(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)C	4997.8	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #16	CC(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)C	5067.9	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #17	CC(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)C	5026.2	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #18	CC(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)C	5026.6	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #19	CC(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)C	4950.8	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #2	CC(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)C	4979.7	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #20	CC(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)C	4986.5	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #21	CC(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)C	4973.2	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #22	CC(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)C	4967.2	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #23	CC(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)C	4930.3	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #24	CC(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)C	5034.6	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #25	CC(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)C	5003.0	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #26	CC(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)C	5000.8	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #27	CC(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)C	4950.4	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #28	CC(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)C	5031.6	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #3	CC(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)C	5009.0	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #4	CC(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)C	4971.5	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #5	CC(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)C	4964.8	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #6	CC(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)C	4995.2	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #7	CC(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)C	4993.8	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #8	CC(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)C	4957.6	Semi standard non polar	33892256
D-Pantethine,3TBDMS,isomer #9	CC(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)C	4931.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2911110000-ee07e9becfed637be16d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (2 TMS) - 70eV, Positive	splash10-0fi1-3918025000-e79a784fdb02d8f36950	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS ("D-Pantethine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantethine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Pantethine Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-0fb9-0090070000-35b025334d19a78599dd	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Pantethine Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-004i-0290000000-7ca01ded1653a62128e1	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Pantethine Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-0002-1910000000-0861914df9680af5585f	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 10V, Positive-QTOF	splash10-0fk9-0397760000-1690cb06ca8ac54b1f19	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 20V, Positive-QTOF	splash10-0fk9-4896210000-770cc5821e84f09341a3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 40V, Positive-QTOF	splash10-0ukc-2491000000-77f2b49cc71eb1557280	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 10V, Negative-QTOF	splash10-0zg0-0557490000-504a4c1c47e7ae9adc60	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 20V, Negative-QTOF	splash10-0m2a-4491630000-ecdabd90a79e2305b416	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 40V, Negative-QTOF	splash10-00dj-7902100000-c405a12b14b9b245f3d6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 10V, Negative-QTOF	splash10-004i-0090030000-c5242747c50df111e189	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 20V, Negative-QTOF	splash10-004j-0490020000-8319f4b4573201095c23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 40V, Negative-QTOF	splash10-00te-7441930000-97c1a57b9bc92dfde383	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 10V, Positive-QTOF	splash10-056r-0000960000-1fa4cd1443a670075b09	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 20V, Positive-QTOF	splash10-056r-0010920000-d7688b6ddda98737e072	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantethine 40V, Positive-QTOF	splash10-00dr-3643900000-0ab13500664494011473	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11190

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023231

KNApSAcK ID

Not Available

Chemspider ID

398402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pantethine

METLIN ID

Not Available

PubChem Compound

452306

PDB ID

Not Available

ChEBI ID

31959

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1364211

References

Synthesis Reference

Kopelevich, 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 References

Not Available

Showing metabocard for D-Pantethine (HMDB0003828)

MOL for HMDB0003828 (D-Pantethine)

3D MOL for HMDB0003828 (D-Pantethine)

3D SDF for HMDB0003828 (D-Pantethine)

3D-SDF for HMDB0003828 (D-Pantethine)

PDB for HMDB0003828 (D-Pantethine)

3D PDB for HMDB0003828 (D-Pantethine)

SMILES for HMDB0003828 (D-Pantethine)

INCHI for HMDB0003828 (D-Pantethine)

Structure for HMDB0003828 (D-Pantethine)

3D Structure for HMDB0003828 (D-Pantethine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra