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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:23:55 UTC

Update Date

2021-09-26 23:11:34 UTC

HMDB ID

HMDB0256114

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(N-pantothenylamidoethyl) disulfide

Description

2,4-dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid, also known as pantosin, 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. Based on a literature review very few articles have been published on 2,4-dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(n-pantothenylamidoethyl) disulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(N-pantothenylamidoethyl) disulfide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241508482D          

 36 35  0  0  0  0            999 V2000
    5.3921   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6638   -5.4138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0256114
     RDKit          3D
Bis(N-pantothenylamidoethyl) disulfide
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.7371   -2.3746   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -1.4519   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0130    0.9561   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    1.7420    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    1.0616   -1.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.0596   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    1.7917   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    2.8357   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4916    3.0749   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END

  Mrv1533004241508482D          

 36 35  0  0  0  0            999 V2000
    5.3921   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0901   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5191   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0914   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9493   -5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6651   -5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5230   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256114

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(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)

> <INCHI_KEY>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

> <FORMULA>
C22H42N4O8S2

> <MOLECULAR_WEIGHT>
554.72

> <EXACT_MASS>
554.244406676

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.5102573953704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-({2-[3-(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>
139.83439999999996

> <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

$$$$

HMDB0256114
     RDKit          3D
Bis(N-pantothenylamidoethyl) disulfide
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.7371   -2.3746   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -1.4519   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -1.9023   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -1.5246    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5706   -1.1351    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801   -0.0568   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    0.2160    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130    0.9561   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    1.7420    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    1.0616   -1.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.0596   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    1.7917   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    2.8357   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    3.7180   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    2.7910    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    3.8008    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    3.5192    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    1.8595    1.3470 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    1.8336   -0.3296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    2.2527    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    1.1495    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    1.3697    1.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.5043    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    1.4255   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241    1.7372    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7230    1.8256    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7413    0.6208   -0.3781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795   -0.6003    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3737   -0.6405    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1227   -1.8971   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8001   -1.6894   -1.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779   -2.9622    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.6151    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7900   -3.3998    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -4.1924   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6634   -4.6458   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675   -2.1573    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -2.0985   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   -3.4285   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -1.5247   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -3.0261   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -1.6882   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -0.8879    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620   -2.5753    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435   -1.9479    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976   -0.0930   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4110    1.0659    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.4639   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    3.0749   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    2.0916   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.8395    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    0.7741   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    2.0382    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    4.8307    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.6839   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    3.5323    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    4.2876    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.4830   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    3.1989    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    0.2091    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.0188    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064    1.4284    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150    0.9308    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465    2.7119    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4569    2.7232   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7374    1.9610    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    0.6625   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1765   -2.2434   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4929   -1.0341   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -3.5401    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   -2.3745   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982   -1.8465    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053   -4.3219    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   -2.6492    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8725   -3.6438    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -3.8592   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219   -5.0058   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730   -4.0461   -1.5313 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  0
  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  0
 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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.065 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.835  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.605  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.502  -8.566   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.168  -9.336   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.169 -10.106   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.169 -11.646   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.503  -9.336   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.503  -7.796   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      14.836 -10.106   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.837  -7.796   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      20.171 -10.106   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      24.172  -9.336   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      25.506 -10.106   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      29.507  -9.336   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      30.840 -10.106   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.840 -11.646   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      34.842  -9.336   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      36.175 -11.646   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      37.509  -9.336   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      37.509  -7.796   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      38.843 -10.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.073 -11.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.613  -8.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.176 -10.876   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      41.510 -10.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0256114
HETATM    1  C1  UNL     1       9.737  -2.375  -0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.521  -1.452  -0.630  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.610  -1.902  -1.729  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.771  -1.525   0.682  1.00  0.00           C  
HETATM    5  O1  UNL     1       8.571  -1.135   1.757  1.00  0.00           O  
HETATM    6  C5  UNL     1       9.080  -0.057  -0.886  1.00  0.00           C  
HETATM    7  O2  UNL     1       9.964   0.216   0.210  1.00  0.00           O  
HETATM    8  C6  UNL     1       8.013   0.956  -0.871  1.00  0.00           C  
HETATM    9  O3  UNL     1       7.925   1.742   0.131  1.00  0.00           O  
HETATM   10  N1  UNL     1       7.106   1.062  -1.939  1.00  0.00           N  
HETATM   11  C7  UNL     1       6.060   2.060  -1.894  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.165   1.792  -0.713  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.094   2.836  -0.696  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.053   3.718  -1.566  1.00  0.00           O  
HETATM   15  N2  UNL     1       3.129   2.791   0.338  1.00  0.00           N  
HETATM   16  C10 UNL     1       2.091   3.801   0.358  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.205   3.519   1.556  1.00  0.00           C  
HETATM   18  S1  UNL     1       0.505   1.860   1.347  1.00  0.00           S  
HETATM   19  S2  UNL     1      -0.825   1.834  -0.330  1.00  0.00           S  
HETATM   20  C12 UNL     1      -2.489   2.253   0.298  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.934   1.149   1.195  1.00  0.00           C  
HETATM   22  N3  UNL     1      -4.230   1.370   1.748  1.00  0.00           N  
HETATM   23  C14 UNL     1      -5.366   1.504   0.919  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.217   1.425  -0.323  1.00  0.00           O  
HETATM   25  C15 UNL     1      -6.724   1.737   1.525  1.00  0.00           C  
HETATM   26  C16 UNL     1      -7.723   1.826   0.397  1.00  0.00           C  
HETATM   27  N4  UNL     1      -7.741   0.621  -0.378  1.00  0.00           N  
HETATM   28  C17 UNL     1      -8.080  -0.600   0.208  1.00  0.00           C  
HETATM   29  O6  UNL     1      -8.374  -0.640   1.427  1.00  0.00           O  
HETATM   30  C18 UNL     1      -8.123  -1.897  -0.507  1.00  0.00           C  
HETATM   31  O7  UNL     1      -7.800  -1.689  -1.846  1.00  0.00           O  
HETATM   32  C19 UNL     1      -7.278  -2.962   0.125  1.00  0.00           C  
HETATM   33  C20 UNL     1      -5.824  -2.615   0.206  1.00  0.00           C  
HETATM   34  C21 UNL     1      -7.790  -3.400   1.475  1.00  0.00           C  
HETATM   35  C22 UNL     1      -7.373  -4.192  -0.788  1.00  0.00           C  
HETATM   36  O8  UNL     1      -8.663  -4.646  -0.923  1.00  0.00           O  
HETATM   37  H1  UNL     1      10.267  -2.157   0.363  1.00  0.00           H  
HETATM   38  H2  UNL     1      10.412  -2.099  -1.416  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.385  -3.429  -0.633  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.579  -1.525  -1.659  1.00  0.00           H  
HETATM   41  H5  UNL     1       7.538  -3.026  -1.693  1.00  0.00           H  
HETATM   42  H6  UNL     1       8.065  -1.688  -2.730  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.866  -0.888   0.625  1.00  0.00           H  
HETATM   44  H8  UNL     1       7.462  -2.575   0.814  1.00  0.00           H  
HETATM   45  H9  UNL     1       8.944  -1.948   2.182  1.00  0.00           H  
HETATM   46  H10 UNL     1       9.698  -0.093  -1.778  1.00  0.00           H  
HETATM   47  H11 UNL     1      10.411   1.066   0.049  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.137   0.464  -2.791  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.492   3.075  -1.723  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.465   2.092  -2.835  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.670   1.839   0.263  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.711   0.774  -0.860  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.191   2.038   1.052  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.507   4.831   0.372  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.452   3.684  -0.547  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.834   3.532   2.462  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.403   4.288   1.584  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.172   2.483  -0.521  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.351   3.199   0.886  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.893   0.209   0.604  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.156   1.019   1.989  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.306   1.428   2.799  1.00  0.00           H  
HETATM   63  H27 UNL     1      -6.915   0.931   2.247  1.00  0.00           H  
HETATM   64  H28 UNL     1      -6.647   2.712   2.055  1.00  0.00           H  
HETATM   65  H29 UNL     1      -7.457   2.723  -0.198  1.00  0.00           H  
HETATM   66  H30 UNL     1      -8.737   1.961   0.873  1.00  0.00           H  
HETATM   67  H31 UNL     1      -7.500   0.662  -1.385  1.00  0.00           H  
HETATM   68  H32 UNL     1      -9.176  -2.243  -0.476  1.00  0.00           H  
HETATM   69  H33 UNL     1      -8.493  -1.034  -2.181  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.295  -3.540   0.570  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.383  -2.374  -0.761  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.598  -1.847   0.993  1.00  0.00           H  
HETATM   73  H37 UNL     1      -7.205  -4.322   1.758  1.00  0.00           H  
HETATM   74  H38 UNL     1      -7.555  -2.649   2.268  1.00  0.00           H  
HETATM   75  H39 UNL     1      -8.872  -3.644   1.438  1.00  0.00           H  
HETATM   76  H40 UNL     1      -6.928  -3.859  -1.757  1.00  0.00           H  
HETATM   77  H41 UNL     1      -6.722  -5.006  -0.422  1.00  0.00           H  
HETATM   78  H42 UNL     1      -9.173  -4.046  -1.531  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

HMDB0256114
     RDKit          3D
Bis(N-pantothenylamidoethyl) disulfide
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.7371   -2.3746   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -1.4519   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -1.9023   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -1.5246    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5706   -1.1351    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801   -0.0568   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    0.2160    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130    0.9561   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    1.7420    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    1.0616   -1.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.0596   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    1.7917   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    2.8357   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    3.7180   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    2.7910    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    3.8008    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    3.5192    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    1.8595    1.3470 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    1.8336   -0.3296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    2.2527    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    1.1495    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    1.3697    1.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.5043    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    1.4255   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241    1.7372    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7230    1.8256    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7413    0.6208   -0.3781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795   -0.6003    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3737   -0.6405    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1227   -1.8971   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8001   -1.6894   -1.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779   -2.9622    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.6151    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7900   -3.3998    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -4.1924   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6634   -4.6458   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675   -2.1573    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -2.0985   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   -3.4285   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -1.5247   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -3.0261   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -1.6882   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -0.8879    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620   -2.5753    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435   -1.9479    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976   -0.0930   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4110    1.0659    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.4639   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    3.0749   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    2.0916   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.8395    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    0.7741   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    2.0382    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    4.8307    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.6839   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    3.5323    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    4.2876    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.4830   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    3.1989    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    0.2091    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.0188    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064    1.4284    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150    0.9308    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465    2.7119    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4569    2.7232   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7374    1.9610    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    0.6625   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1765   -2.2434   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4929   -1.0341   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -3.5401    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   -2.3745   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982   -1.8465    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053   -4.3219    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   -2.6492    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8725   -3.6438    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -3.8592   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219   -5.0058   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730   -4.0461   -1.5313 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  0
  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  0
 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 Stereo Labels

Synonyms

Value	Source
Pantosin	Kegg
2,4-Dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	Generator
2,4-Dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidate	Generator
2,4-Dihydroxy-N-{2-[(2-{[2-({1-hydroxy-3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propylidene}amino)ethyl]disulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid	Generator
Lipodel	MeSH
Liponet	MeSH
Obliterol	MeSH
Pantethine, (D)-(+)-isomer	MeSH
Pantethine, 14C-labeled CPD	MeSH

Chemical Formula

C₂₂H₄₂N₄O₈S₂

Average Molecular Weight

554.72

Monoisotopic Molecular Weight

554.244406676

IUPAC Name

N-(2-{[2-({2-[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido]ethyl}disulfanyl)ethyl]carbamoyl}ethyl)-2,4-dihydroxy-3,3-dimethylbutanamide

Traditional Name

pantethine

CAS Registry Number

Not Available

SMILES

CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(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)

InChI Key

DJWYOLJPSHDSAL-UHFFFAOYSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	59.51 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
DeepCCS	[M+H]+	218.318	30932474
DeepCCS	[M-H]-	215.961	30932474
DeepCCS	[M-2H]-	249.905	30932474
DeepCCS	[M+Na]+	225.476	30932474
AllCCS	[M+H]+	223.5	32859911
AllCCS	[M+H-H2O]+	222.8	32859911
AllCCS	[M+NH4]+	224.2	32859911
AllCCS	[M+Na]+	224.3	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	213.1	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(N-pantothenylamidoethyl) disulfide	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO	4925.0	Standard polar	33892256
Bis(N-pantothenylamidoethyl) disulfide	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO	3865.1	Standard non polar	33892256
Bis(N-pantothenylamidoethyl) disulfide	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO	4719.9	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 - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 20V, Negative-QTOF	splash10-004i-0090000000-5efa4c891124df122641	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 40V, Negative-QTOF	splash10-002b-0940000000-3b115622b4b4bedb7cc6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 20V, Positive-QTOF	splash10-002b-0190610000-8f631c30f43f4501b0cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 10V, Positive-QTOF	splash10-004i-0020920000-5f90d47c5dfd49e6358d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 40V, Positive-QTOF	splash10-0002-0930000000-165ab83c38db5253f803	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 10V, Negative-QTOF	splash10-0fb9-0090050000-7ec3d5b80e3a270fdbe2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 10V, Positive-QTOF	splash10-0fk9-0397760000-1690cb06ca8ac54b1f19	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 20V, Positive-QTOF	splash10-0fk9-4896210000-770cc5821e84f09341a3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 40V, Positive-QTOF	splash10-0ukc-2491000000-77f2b49cc71eb1557280	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 10V, Negative-QTOF	splash10-0zg0-0557490000-504a4c1c47e7ae9adc60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 20V, Negative-QTOF	splash10-0m2a-4491630000-ecdabd90a79e2305b416	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(N-pantothenylamidoethyl) disulfide 40V, Negative-QTOF	splash10-00dj-7902100000-c405a12b14b9b245f3d6	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4515

KEGG Compound ID

C12661

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1364211

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bis(N-pantothenylamidoethyl) disulfide (HMDB0256114)

MOL for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

3D MOL for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

3D SDF for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

3D-SDF for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

PDB for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

3D PDB for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

SMILES for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

INCHI for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

Structure for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

3D Structure for HMDB0256114 (Bis(N-pantothenylamidoethyl) disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra