Showing metabocard for Mycothiol (MMDBc0002073)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:37:15 UTC
Update Date2022-08-31 06:18:55 UTC
Metabolite IDMMDBc0002073
Metabolite Identification
Common NameMycothiol
Description(2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group (2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb2d0fe168>


  Mrv1652305142122372D          

 58 61  0  0  1  0            999 V2000
   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    3.6597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    6.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    5.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    6.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0594    5.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5073    6.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    4.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    4.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    5.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    3.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512    7.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    4.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    7.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    5.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    5.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    6.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    4.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483    6.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    3.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    5.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    6.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    2.7035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    4.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    7.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    5.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    6.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    6.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3143    6.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    6.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    3.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2524    5.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    4.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    5.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    4.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  4  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 28 11  2  0  0  0  0
 12 28  1  6  0  0  0
 29 15  1  4  0  0  0
 29 24  2  0  0  0  0
 30 10  1  0  0  0  0
 30 13  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  0  0  0  0
 33 11  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  2  0  0  0  0
 43 26  2  0  0  0  0
 44 14  1  0  0  0  0
 44 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 27  1  0  0  0  0
 46  6  1  0  0  0  0
 46  7  1  0  0  0  0
 12 47  1  6  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 27  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb2d0fe168>

Download
3D SDF for #<Metabolite:0x00007fdb2d0fe168>

  Mrv1652305142122372D          

 58 61  0  0  1  0            999 V2000
   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    3.6597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    6.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    5.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    6.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0594    5.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5073    6.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    4.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    4.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    5.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    3.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512    7.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    4.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    7.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    5.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    5.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    6.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    4.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483    6.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    3.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    5.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    6.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    2.7035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    4.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    7.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    5.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    6.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    6.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3143    6.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    6.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    3.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2524    5.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    4.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    5.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    4.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  4  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 28 11  2  0  0  0  0
 12 28  1  6  0  0  0
 29 15  1  4  0  0  0
 29 24  2  0  0  0  0
 30 10  1  0  0  0  0
 30 13  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  0  0  0  0
 33 11  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  2  0  0  0  0
 43 26  2  0  0  0  0
 44 14  1  0  0  0  0
 44 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 27  1  0  0  0  0
 46  6  1  0  0  0  0
 46  7  1  0  0  0  0
 12 47  1  6  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002073

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)(N=C(C)O)C(O)=NC1([H])C([H])(OC2([H])C([H])(O)C([H])(O)C([H])(O)C([H])(O)C2([H])O)OC([H])(CO)C([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,27?/m0/s1

> <INCHI_KEY>
DUKFQTJTBSIGQL-ZFHOMJCASA-N

> <FORMULA>
C27H40N4O14S

> <MOLECULAR_WEIGHT>
676.69

> <EXACT_MASS>
676.226173158

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.69510154043208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-4.475270563666668

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.6749826643416945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429318900591491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6425439461832845

> <JCHEM_POLAR_SURFACE_AREA>
286.1

> <JCHEM_REFRACTIVITY>
157.69910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb2d0fe168>
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PDB for #<Metabolite:0x00007fdb2d0fe168>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.075   2.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.744   2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.894   4.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.831   4.863   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.149  14.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.757   6.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.775   4.726   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370   3.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.800   6.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.264   6.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.673  13.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.722  10.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.167  12.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.691  11.225   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.778  10.217   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.747  11.362   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.302   8.752   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.241  11.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.795   8.432   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.765   9.577   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.739   8.296   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.228  10.401   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.294   5.687   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      11.246   8.616   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       3.834   2.786   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       3.834   1.246   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.656  14.795   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.276   7.472   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.137  13.834   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.185  10.905   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.284  10.537   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.223  12.826   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      19.332   7.608   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.210  12.186   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.319   6.968   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.709   9.440   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.894  -0.695   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.775  -0.695   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.704  11.866   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.258   9.257   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0       7.281   5.047   0.000  0.00  0.00           S+0
HETATM   47  H   UNK     0       8.233   7.976   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.643  14.155   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.215   9.761   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.661  12.370   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.198  11.545   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      19.253  11.682   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      16.717  12.506   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      17.826   7.288   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      17.271   9.897   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      15.289   8.112   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      14.734  10.721   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.752   8.936   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   14   32                                                       
CONECT    6   12   46                                                       
CONECT    7   13   46                                                       
CONECT    8    1   10   25                                                  
CONECT    9    2   13   26                                                  
CONECT   10    3    8   30                                                  
CONECT   11    4   28   33                                                  
CONECT   12    6   24   28   47                                             
CONECT   13    7    9   30                                                  
CONECT   14    5   16   44   48                                             
CONECT   15   17   27   29   49                                             
CONECT   16   14   17   34   50                                             
CONECT   17   15   16   35   51                                             
CONECT   18   19   20   36   52                                             
CONECT   19   18   21   37   53                                             
CONECT   20   18   22   38   54                                             
CONECT   21   19   23   39   55                                             
CONECT   22   20   23   40   56                                             
CONECT   23   21   22   45   57                                             
CONECT   24   12   29   41                                                  
CONECT   25    8   31   42                                                  
CONECT   26    9   31   43                                                  
CONECT   27   15   44   45   58                                             
CONECT   28   11   12                                                       
CONECT   29   15   24                                                       
CONECT   30   10   13   31                                                  
CONECT   31   25   26   30                                                  
CONECT   32    5                                                            
CONECT   33   11                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   14   27                                                       
CONECT   45   23   27                                                       
CONECT   46    6    7                                                       
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   27                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

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3D PDB for #<Metabolite:0x00007fdb2d0fe168>
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SMILES for #<Metabolite:0x00007fdb2d0fe168>
[H][C@@](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)(N=C(C)O)C(O)=NC1([H])C([H])(OC2([H])C([H])(O)C([H])(O)C([H])(O)C([H])(O)C2([H])O)OC([H])(CO)C([H])(O)C1([H])O
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INCHI for #<Metabolite:0x00007fdb2d0fe168>
InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,27?/m0/s1
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Synonyms
ValueSource
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidateGenerator
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidateGenerator
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidic acidGenerator
Molecular FormulaC27H40N4O14S
Average Mass676.69
Monoisotopic Mass676.226173158
IUPAC Name(2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid
Traditional Name(2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)(N=C(C)O)C(O)=NC1([H])C([H])(OC2([H])C([H])(O)C([H])(O)C([H])(O)C([H])(O)C2([H])O)OC([H])(CO)C([H])(O)C1([H])O
InChI Identifier
InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,27?/m0/s1
InChI KeyDUKFQTJTBSIGQL-ZFHOMJCASA-N