MiMeDB: Showing metabocard for D-Carnitinyl-CoA (MMDBc0030180)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:57:17 UTC

Update Date

2022-08-31 17:40:28 UTC

Metabolite ID

MMDBc0030180

Metabolite Identification

Common Name

D-Carnitinyl-CoA

Description

D-carnitinyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241207302D          

 58 60  0  0  0  0            999 V2000
   10.2422    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2613   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9593    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1343   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6876    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5455    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2600   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4034    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1178   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -0.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -1.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -1.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5468   -0.2624    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.1178   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -2.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4008    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -1.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -2.0294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    0.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    0.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    0.1501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
 31  7  1  4  0  0  0
  8  9  1  0  0  0  0
 30  8  1  4  0  0  0
  9 58  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 50  1  0  0  0  0
 13 28  1  0  0  0  0
 13 51  1  0  0  0  0
 14 32  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  2  0  0  0  0
 15 35  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 18 30  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  2  0  0  0  0
 19 58  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 40  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  2  0  0  0  0
 25 35  1  0  0  0  0
 26 31  2  0  0  0  0
 26 42  1  0  0  0  0
 27 35  1  0  0  0  0
 27 52  1  0  0  0  0
 43 55  2  0  0  0  0
 44 55  1  0  0  0  0
 45 55  1  0  0  0  0
 46 56  1  0  0  0  0
 47 56  2  0  0  0  0
 48 57  2  0  0  0  0
 49 57  1  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  1  36   1
M  END

Structure #1
  Mrv0541 02241207302D          

 58 60  0  0  0  0            999 V2000
   10.2422    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2613   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9593    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1343   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6876    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5455    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2600   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4034    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1178   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -0.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -1.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -1.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5468   -0.2624    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.1178   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -2.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4008    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -1.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -2.0294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    0.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    0.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    0.1501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
 31  7  1  4  0  0  0
  8  9  1  0  0  0  0
 30  8  1  4  0  0  0
  9 58  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 50  1  0  0  0  0
 13 28  1  0  0  0  0
 13 51  1  0  0  0  0
 14 32  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  2  0  0  0  0
 15 35  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 18 30  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  2  0  0  0  0
 19 58  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 40  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  2  0  0  0  0
 25 35  1  0  0  0  0
 26 31  2  0  0  0  0
 26 42  1  0  0  0  0
 27 35  1  0  0  0  0
 27 52  1  0  0  0  0
 43 55  2  0  0  0  0
 44 55  1  0  0  0  0
 45 55  1  0  0  0  0
 46 56  1  0  0  0  0
 47 56  2  0  0  0  0
 48 57  2  0  0  0  0
 49 57  1  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
MMDBc0030180

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1

> <INCHI_KEY>
BBRISSLDTUHWKG-UHFFFAOYSA-O

> <FORMULA>
C28H50N8O18P3S

> <MOLECULAR_WEIGHT>
911.726

> <EXACT_MASS>
911.217662062

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
84.68050755158235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-4-oxobutyl]trimethylazanium

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-8.843175039623675

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8332582842738976

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251640384346506

> <JCHEM_PKA_STRONGEST_BASIC>
4.791919950033473

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
213.2559000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2-{[3-({4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.119   1.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.579  -1.054   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.688  -1.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.124   0.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.584  -1.824   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.017  -0.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.684   0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.018   0.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.352  -0.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.353   0.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.020   0.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.013   1.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.015   1.050   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.595  -3.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.941   1.257   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.687  -0.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.679   0.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.351   0.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.019  -0.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.273  -0.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.012  -1.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.518  -1.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.683  -0.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.027  -1.500   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.680  -1.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.016   0.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.242  -0.238   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.349   0.280   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.380  -0.874   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      27.685  -0.490   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      22.350  -0.490   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.188  -3.032   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       2.841  -2.753   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       1.434   0.937   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       3.711  -0.077   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      38.354  -0.490   0.000  0.00  0.00           N+1
HETATM   37  O   UNK     0      35.687  -2.030   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      26.351   1.820   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      33.019  -2.030   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.386  -2.978   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      19.683  -2.030   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.016   1.820   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.836  -3.468   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.849  -4.108   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.023  -5.294   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.910   2.384   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.450  -0.284   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.118   2.384   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.578  -0.284   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.347   0.280   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.681   0.280   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.273   0.907   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.663  -2.282   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.014   1.820   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       8.343  -3.788   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0      11.680   1.050   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      14.348   1.050   0.000  0.00  0.00           P+0
HETATM   58  S   UNK     0      31.686   0.280   0.000  0.00  0.00           S+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   36                                                            
CONECT    6    7   18                                                       
CONECT    7    6   31                                                       
CONECT    8    9   30                                                       
CONECT    9    8   58                                                       
CONECT   10   16   19                                                       
CONECT   11   16   36                                                       
CONECT   12   17   50                                                       
CONECT   13   28   51                                                       
CONECT   14   32   33                                                       
CONECT   15   34   35                                                       
CONECT   16   10   11   37                                                  
CONECT   17   12   22   52                                                  
CONECT   18    6   30   38                                                  
CONECT   19   10   39   58                                                  
CONECT   20   24   25   34                                                  
CONECT   21   22   27   40                                                  
CONECT   22   17   21   53                                                  
CONECT   23   26   28   41                                                  
CONECT   24   20   29   32                                                  
CONECT   25   20   33   35                                                  
CONECT   26   23   31   42                                                  
CONECT   27   21   35   52                                                  
CONECT   28    1    2   13   23                                             
CONECT   29   24                                                            
CONECT   30    8   18                                                       
CONECT   31    7   26                                                       
CONECT   32   14   24                                                       
CONECT   33   14   25                                                       
CONECT   34   15   20                                                       
CONECT   35   15   25   27                                                  
CONECT   36    3    4    5   11                                             
CONECT   37   16                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   26                                                            
CONECT   43   55                                                            
CONECT   44   55                                                            
CONECT   45   55                                                            
CONECT   46   56                                                            
CONECT   47   56                                                            
CONECT   48   57                                                            
CONECT   49   57                                                            
CONECT   50   12   56                                                       
CONECT   51   13   57                                                       
CONECT   52   17   27                                                       
CONECT   53   22   55                                                       
CONECT   54   56   57                                                       
CONECT   55   43   44   45   53                                             
CONECT   56   46   47   50   54                                             
CONECT   57   48   49   51   54                                             
CONECT   58    9   19                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₅₀N₈O₁₈P₃S

Average Mass

911.726

Monoisotopic Mass

911.217662062

IUPAC Name

[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-hydroxy-4-oxobutyl]trimethylazanium

Traditional Name

{4-[(2-{[3-({4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl}trimethylazanium

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1

InChI Key

BBRISSLDTUHWKG-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Alpha-hydroxyaldehyde
Secondary alcohol
1,2-diol
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Primary alcohol
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glyceraldehyde (CHEBI:27975 )
Aldoses (C02426 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.72 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-8.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	213.26 m³·mol⁻¹	ChemAxon
Polarizability	84.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1931220230-e52d91f4884c00ba801f	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0940200000-0668fa03846bd3b54f4b	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910101000-38b8fba9fc2e0e0f772b	2019-02-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

605

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for D-Carnitinyl-CoA (MMDBc0030180)

MOL for #<Metabolite:0x00005634c2830840>

3D MOL for #<Metabolite:0x00005634c2830840>

3D SDF for #<Metabolite:0x00005634c2830840>

3D-SDF for #<Metabolite:0x00005634c2830840>

PDB for #<Metabolite:0x00005634c2830840>

3D PDB for #<Metabolite:0x00005634c2830840>

SMILES for #<Metabolite:0x00005634c2830840>

INCHI for #<Metabolite:0x00005634c2830840>

Structure for #<Metabolite:0x00005634c2830840>

3D Structure for #<Metabolite:0x00005634c2830840>