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Showing metabocard for (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine (HMDB0241881)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-03-31 20:00:35 UTC
Update Date2022-10-24 19:45:31 UTC
HMDB IDHMDB0241881
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine
Description(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine is an acylcarnitine. More specifically, it is an (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279 ). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review (PMID: 35710135 ), acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494 ). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279 ). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available (PMID: 35710135 ).
Structure
Data?1622219355
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)


  Mrv1652303312122002D          

 32 31  0  0  0  0            999 V2000
    3.3296    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0454    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    2.3349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6316    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  2   3  -1  29   1
M  END
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3D MOL for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)

HMDB0241881
     RDKit          3D
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl...
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.3176   -0.9990    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.2289    1.6366 N   0  0  0  0  0  4  0  0  0  0  0  0
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   -4.9485    1.0049    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    0.2785   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -0.7035   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  1 33  1  0
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  5 42  1  0
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 28 61  1  0
 29 62  1  0
 29 63  1  0
 32 64  1  0
M  CHG  2   2   1  10  -1
M  END
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3D SDF for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)


  Mrv1652303312122002D          

 32 31  0  0  0  0            999 V2000
    3.3296    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0441    2.3349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6316    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  2   3  -1  29   1
M  END
> <DATABASE_ID>
HMDB0241881

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N4O9S/c1-22(2,3)8-11(6-15(25)26)31-16(27)7-20-17(28)13(9-32-10-23)21-14(24)5-4-12(19)18(29)30/h11-13,23H,4-10,19H2,1-3H3,(H3-,20,21,24,25,26,28,29,30)

> <INCHI_KEY>
AMQDQWKEWVOMFO-UHFFFAOYSA-N

> <FORMULA>
C18H32N4O9S

> <MOLECULAR_WEIGHT>
480.53

> <EXACT_MASS>
480.1889998

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.12202920372583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[2-(4-amino-4-carboxybutanamido)-3-[(hydroxymethyl)sulfanyl]propanamido]acetyl}oxy)-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-9.490446934937768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8728674253587974

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7925219856699024

> <JCHEM_PKA_STRONGEST_BASIC>
9.309677689284989

> <JCHEM_POLAR_SURFACE_AREA>
208.17999999999998

> <JCHEM_REFRACTIVITY>
135.19519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[2-(4-amino-4-carboxybutanamido)-3-[(hydroxymethyl)sulfanyl]propanamido]acetyl}oxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)

HMDB0241881
     RDKit          3D
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl...
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.3176   -0.9990    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.2289    1.6366 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.0998    1.0713    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1507    0.0805    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485    1.0049    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    0.2785   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -0.7035   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -1.3809   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.0992   -1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -2.3424   -2.7554 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2139    1.1879   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    1.5050   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.9227    0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    2.5060   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    2.5902   -1.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    1.4599   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.3354   -1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.5489   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    2.7191   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.7126   -3.0945 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    1.5211   -3.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    1.8423   -3.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.3010   -0.8554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.2588    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.3390    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -1.5730    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -1.8959    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987   -3.1957    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -3.4627    2.6064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -4.3135    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -5.2179    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -4.4461   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -1.0632    3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039   -1.8097    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -1.2355    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    2.1089    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.7412    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    0.9749    3.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816   -0.5517    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249   -0.3854    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5305    1.1083    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    1.6039    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    1.6818    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -0.2301    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002   -1.5464   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -0.2049   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    2.2139   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    3.5074   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    3.4911   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.7742    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    3.6580   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    2.8029   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.4882   -3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    1.6489   -5.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    2.0286   -2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.2709   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789   -1.5473   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -2.3188   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -1.9422    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -1.0812    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   -3.0653    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -2.5435    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -4.0540    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -5.3314   -0.7838 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 32 64  1  0
M  CHG  2   2   1  10  -1
M  END
Download

PDB for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)

HEADER    PROTEIN                                 31-MAR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-21         0                                  
HETATM    1  O   UNK     0       6.215   9.748   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.549   8.978   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.883   9.748   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.217   6.668   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.551   8.978   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      23.553   8.978   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.885   5.128   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      18.218   4.358   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      18.218   2.818   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.885   2.048   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.883   5.128   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.549   4.358   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0       6.779   5.692   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.319   3.025   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.215   3.588   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END
Download

3D PDB for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)

COMPND    HMDB0241881
HETATM    1  C1  UNL     1      -5.318  -0.999   2.159  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.813   0.229   1.637  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -6.100   1.071   2.826  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.151   0.081   1.056  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.948   1.005   0.833  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.965   0.279  -0.047  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.586  -0.703  -0.968  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.583  -1.381  -1.807  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.378  -1.099  -1.684  1.00  0.00           O  
HETATM   10  O2  UNL     1      -3.902  -2.342  -2.755  1.00  0.00           O1-
HETATM   11  O3  UNL     1      -3.214   1.188  -0.780  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.887   1.505  -0.647  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.254   0.923   0.241  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.201   2.506  -1.518  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.183   2.590  -1.103  1.00  0.00           N  
HETATM   16  C10 UNL     1       1.036   1.460  -1.145  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.618   0.335  -1.548  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.466   1.549  -0.717  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.147   2.719  -1.324  1.00  0.00           C  
HETATM   20  S1  UNL     1       3.148   2.713  -3.094  1.00  0.00           S  
HETATM   21  C13 UNL     1       4.183   1.521  -3.912  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.529   1.842  -3.604  1.00  0.00           O  
HETATM   23  N3  UNL     1       3.135   0.301  -0.855  1.00  0.00           N  
HETATM   24  C14 UNL     1       3.875  -0.259   0.230  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.952   0.339   1.327  1.00  0.00           O  
HETATM   26  C15 UNL     1       4.581  -1.573   0.092  1.00  0.00           C  
HETATM   27  C16 UNL     1       5.249  -1.896   1.385  1.00  0.00           C  
HETATM   28  C17 UNL     1       5.999  -3.196   1.308  1.00  0.00           C  
HETATM   29  N4  UNL     1       6.641  -3.463   2.606  1.00  0.00           N  
HETATM   30  C18 UNL     1       5.110  -4.313   0.950  1.00  0.00           C  
HETATM   31  O8  UNL     1       4.898  -5.218   1.815  1.00  0.00           O  
HETATM   32  O9  UNL     1       4.489  -4.446  -0.273  1.00  0.00           O  
HETATM   33  H1  UNL     1      -5.490  -1.063   3.275  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.004  -1.810   1.766  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.273  -1.235   2.021  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.151   2.109   2.473  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.066   0.741   3.283  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.258   0.975   3.522  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.182  -0.552   0.174  1.00  0.00           H  
HETATM   40  H8  UNL     1      -7.825  -0.385   1.811  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.531   1.108   0.893  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.309   1.604   1.533  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.578   1.682   0.198  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.252  -0.230   0.644  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.100  -1.546  -0.433  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.287  -0.205  -1.677  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.237   2.214  -2.584  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.659   3.507  -1.412  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.599   3.491  -0.757  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.474   1.774   0.406  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.644   3.658  -0.926  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.207   2.803  -0.944  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.004   0.488  -3.630  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.038   1.649  -5.032  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.514   2.029  -2.614  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.107  -0.271  -1.719  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.279  -1.547  -0.757  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.768  -2.319  -0.116  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.471  -1.942   2.187  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.956  -1.081   1.706  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.837  -3.065   0.582  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.832  -2.543   3.034  1.00  0.00           H  
HETATM   63  H31 UNL     1       6.011  -4.054   3.193  1.00  0.00           H  
HETATM   64  H32 UNL     1       4.518  -5.331  -0.784  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    5
CONECT    3   36   37   38
CONECT    4   39   40   41
CONECT    5    6   42   43
CONECT    6    7   11   44
CONECT    7    8   45   46
CONECT    8    9    9   10
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   47   48
CONECT   15   16   49
CONECT   16   17   17   18
CONECT   18   19   23   50
CONECT   19   20   51   52
CONECT   20   21
CONECT   21   22   53   54
CONECT   22   55
CONECT   23   24   56
CONECT   24   25   25   26
CONECT   26   27   57   58
CONECT   27   28   59   60
CONECT   28   29   30   61
CONECT   29   62   63
CONECT   30   31   31   32
CONECT   32   64
END
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SMILES for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)

C[N+](C)(C)CC(CC([O-])=O)OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N)C(O)=O
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INCHI for HMDB0241881 ((2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine)

InChI=1S/C18H32N4O9S/c1-22(2,3)8-11(6-15(25)26)31-16(27)7-20-17(28)13(9-32-10-23)21-14(24)5-4-12(19)18(29)30/h11-13,23H,4-10,19H2,1-3H3,(H3-,20,21,24,25,26,28,29,30)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulphanyl]ethyl]carbamoyl}butanoylcarnitineGenerator
Chemical FormulaC18H32N4O9S
Average Molecular Weight480.53
Monoisotopic Molecular Weight480.1889998
IUPAC Name3-({2-[2-(4-amino-4-carboxybutanamido)-3-[(hydroxymethyl)sulfanyl]propanamido]acetyl}oxy)-4-(trimethylazaniumyl)butanoate
Traditional Name3-({2-[2-(4-amino-4-carboxybutanamido)-3-[(hydroxymethyl)sulfanyl]propanamido]acetyl}oxy)-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N)C(O)=O
InChI Identifier
InChI=1S/C18H32N4O9S/c1-22(2,3)8-11(6-15(25)26)31-16(27)7-20-17(28)13(9-32-10-23)21-14(24)5-4-12(19)18(29)30/h11-13,23H,4-10,19H2,1-3H3,(H3-,20,21,24,25,26,28,29,30)
InChI KeyAMQDQWKEWVOMFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Glutamine or derivatives
  • Acyl-carnitine
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid ester
  • Cysteine or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Carboxylic acid ester
  • Carboxamide group
  • Amino acid or derivatives
  • Sulfenyl compound
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological location
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-9.5ChemAxon
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area208.18 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity135.2 m³·mol⁻¹ChemAxon
Polarizability48.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+200.07730932474
DeepCCS[M-H]-197.71930932474
DeepCCS[M-2H]-231.93330932474
DeepCCS[M+Na]+207.12430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitineC[N+](C)(C)CC(CC([O-])=O)OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N)C(O)=O4104.3Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitineC[N+](C)(C)CC(CC([O-])=O)OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N)C(O)=O2717.6Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitineC[N+](C)(C)CC(CC([O-])=O)OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N)C(O)=O3768.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N)C(=O)O3599.2Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N)C(=O)O[Si](C)(C)C3578.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N[Si](C)(C)C)C(=O)O3680.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(N)C(=O)O)[Si](C)(C)C3595.6Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C3538.5Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N)C(=O)O[Si](C)(C)C3524.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #10C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3763.6Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #11C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3508.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O3627.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N)C(=O)O)[Si](C)(C)C3544.5Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C3492.5Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C3590.6Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #6C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3519.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #7C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3477.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #8C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3611.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TMS,isomer #9C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3567.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C3518.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C3551.7Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C4888.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #10C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3672.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #10C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3592.4Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #10C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4997.4Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #11C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3435.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #11C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3540.6Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #11C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5322.9Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #12C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3519.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #12C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3589.4Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #12C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5001.1Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #13C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3708.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #13C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3602.3Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #13C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5039.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #14C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3670.2Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #14C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3649.0Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #14C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5076.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3442.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3500.6Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C5329.1Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3400.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3533.8Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C5364.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3558.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3551.6Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C4962.5Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3510.2Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3583.5Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C5004.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #6C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3708.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #6C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3605.5Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #6C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5053.3Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #7C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3464.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #7C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3536.0Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #7C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5505.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #8C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3514.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #8C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3549.9Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #8C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4875.5Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #9C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3475.5Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #9C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3600.2Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TMS,isomer #9C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4904.3Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3461.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3578.9Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4525.9Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #10C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3596.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #10C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3693.0Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #10C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4662.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #11C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3662.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #11C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3695.4Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #11C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4739.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3419.2Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3612.1Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4548.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3630.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3633.1Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4635.8Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3370.7Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3567.1Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5056.7Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3499.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3612.1Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4662.4Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #6C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3672.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #6C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3641.6Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #6C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4695.1Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #7C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3641.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #7C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3676.4Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #7C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4724.9Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #8C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3445.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #8C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3639.0Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #8C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4572.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #9C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3629.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #9C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3638.6Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,4TMS,isomer #9C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4639.8Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3437.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3636.9Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #1C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4267.9Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3590.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3660.2Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #2C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4323.7Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3576.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3695.0Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #3C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4342.9Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3646.2Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3699.8Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #4C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4423.5Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3597.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3729.8Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,5TMS,isomer #5C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CN(C(=O)C(CSCO)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4373.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C3811.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C3812.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O3898.2Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(CSCO)NC(=O)CCC(N)C(=O)O3812.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C3791.2Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C3986.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4055.5Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(CSCO)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C3970.7Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O4058.6Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCSCC(C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C3975.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(N)C(=O)O)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C3999.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4018.5Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C3950.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C3970.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4171.5Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4026.7Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4172.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4058.8Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4811.2Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4160.6Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4023.8Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4813.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4125.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4023.9Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5238.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C4350.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C4094.4Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C4942.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(CSCO)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4373.0Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(CSCO)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4057.0Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(CSCO)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4930.6Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4201.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4048.2Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4940.5Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCSCC(C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4124.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCSCC(C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4038.9Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCSCC(C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5258.7Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C4141.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C4009.5Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C5249.9Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C4364.4Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C4082.0Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C4926.3Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4193.1Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4060.7Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4911.0Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4222.9Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4035.6Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CSCO[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4896.7Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCSCC(C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C4179.3Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCSCC(C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C4025.3Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCSCC(C(=O)N(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C5384.2Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4338.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4063.5Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4865.2Standard polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4141.8Semi standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4065.3Standard non polar33892256
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CSCO)C(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4820.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine 10V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine 20V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine 40V, Positive-QTOFNot Available2021-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine 10V, Positive-QTOFsplash10-001i-0000900000-d3288981f984f8f501a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine 20V, Positive-QTOFsplash10-0019-9000500000-66a76c7dc85360c384622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine 40V, Positive-QTOFsplash10-000i-9000000000-e9262cbaff8cb4ad0ba62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ferdinandusse S, Mulders J, IJlst L, Denis S, Dacremont G, Waterham HR, Wanders RJ: Molecular cloning and expression of human carnitine octanoyltransferase: evidence for its role in the peroxisomal beta-oxidation of branched-chain fatty acids. Biochem Biophys Res Commun. 1999 Sep 16;263(1):213-8. [PubMed:10486279 ]
  2. Blazenovic I, Kind T, Sa MR, Ji J, Vaniya A, Wancewicz B, Roberts BS, Torbasinovic H, Lee T, Mehta SS, Showalter MR, Song H, Kwok J, Jahn D, Kim J, Fiehn O: Structure Annotation of All Mass Spectra in Untargeted Metabolomics. Anal Chem. 2019 Feb 5;91(3):2155-2162. doi: 10.1021/acs.analchem.8b04698. Epub 2019 Jan 16. [PubMed:30608141 ]
  3. FRITZ IB: Action of carnitine on long chain fatty acid oxidation by liver. Am J Physiol. 1959 Aug;197:297-304. doi: 10.1152/ajplegacy.1959.197.2.297. [PubMed:13825279 ]
  4. Violante S, Achetib N, van Roermund CWT, Hagen J, Dodatko T, Vaz FM, Waterham HR, Chen H, Baes M, Yu C, Argmann CA, Houten SM: Peroxisomes can oxidize medium- and long-chain fatty acids through a pathway involving ABCD3 and HSD17B4. FASEB J. 2019 Mar;33(3):4355-4364. doi: 10.1096/fj.201801498R. Epub 2018 Dec 12. [PubMed:30540494 ]
  5. Yu D, Zhou L, Xuan Q, Wang L, Zhao X, Lu X, Xu G: Strategy for Comprehensive Identification of Acylcarnitines Based on Liquid Chromatography-High-Resolution Mass Spectrometry. Anal Chem. 2018 May 1;90(9):5712-5718. doi: 10.1021/acs.analchem.7b05471. Epub 2018 Apr 20. [PubMed:29651844 ]
  6. Yan X, Markey SP, Marupaka R, Dong Q, Cooper BT, Mirokhin YA, Wallace WE, Stein SE: Mass Spectral Library of Acylcarnitines Derived from Human Urine. Anal Chem. 2020 May 5;92(9):6521-6528. doi: 10.1021/acs.analchem.0c00129. Epub 2020 Apr 23. [PubMed:32271007 ]
  7. Zuniga A, Li L: Ultra-high performance liquid chromatography tandem mass spectrometry for comprehensive analysis of urinary acylcarnitines. Anal Chim Acta. 2011 Mar 9;689(1):77-84. doi: 10.1016/j.aca.2011.01.018. Epub 2011 Jan 18. [PubMed:21338760 ]
  8. Dambrova M, Makrecka-Kuka M, Kuka J, Vilskersts R, Nordberg D, Attwood MM, Smesny S, Sen ZD, Guo AC, Oler E, Tian S, Zheng J, Wishart DS, Liepinsh E, Schioth HB: Acylcarnitines: Nomenclature, Biomarkers, Therapeutic Potential, Drug Targets, and Clinical Trials. Pharmacol Rev. 2022 Jul;74(3):506-551. doi: 10.1124/pharmrev.121.000408. [PubMed:35710135 ]