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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:55:27 UTC

Update Date

2021-09-26 23:01:07 UTC

HMDB ID

HMDB0249959

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mandol

Description

7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Based on a literature review very few articles have been published on 7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mandol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mandol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112108552D          

 33 36  0  0  0  0            999 V2000
   -3.7218   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -2.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -1.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    3.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    5.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    0.7426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    2.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0255857
     RDKit          3D
O-Formylcefamandole
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.0813    0.6053   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.1625   -1.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    2.1476   -1.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    2.3862   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    1.5776    0.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    0.8029    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.4393    1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -1.3900    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.0591    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.0102    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.0944    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.0980    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    1.2581    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.1147    0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.4564    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.3296    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.6516    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -0.4180   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.3300   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.4521    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.0066   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -2.1133   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -2.6508   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -2.1512   -2.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    0.1961    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    0.5663   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817    1.6525    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478    2.4094    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    2.0295    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.9459    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.2176   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.5163   -1.3842 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.2207   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    1.0901   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    0.7494   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -0.4666   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -2.3653    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.9690   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.6780    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.6156    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.4825   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -0.7701   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745   -3.4974   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -0.0067   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979    1.9289   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    3.2649    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.6053    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.6968    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.6131   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -2.7726    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -2.8520   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  6  2  1  0
 33  9  1  0
 31 14  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
  8 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 33 50  1  0
 33 51  1  0
M  END


  Mrv1652309112108552D          

 33 36  0  0  0  0            999 V2000
   -3.7218   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -2.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -1.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    3.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    5.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    0.7426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    2.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249959

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=NN=C1SCC1=C(N2C(SC1)C(NC(=O)C(OC=O)C1=CC=CC=C1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)

> <INCHI_KEY>
RRJHESVQVSRQEX-UHFFFAOYSA-N

> <FORMULA>
C19H18N6O6S2

> <MOLECULAR_WEIGHT>
490.51

> <EXACT_MASS>
490.072924672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93820913257418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.41951231800000033

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.230941156483235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.299583747670511

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5089226527876032

> <JCHEM_POLAR_SURFACE_AREA>
156.60999999999999

> <JCHEM_REFRACTIVITY>
131.3065

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255857
     RDKit          3D
O-Formylcefamandole
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.0813    0.6053   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.1625   -1.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    2.1476   -1.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    2.3862   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    1.5776    0.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    0.8029    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.4393    1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -1.3900    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.0591    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.0102    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.0944    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.0980    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    1.2581    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.1147    0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.4564    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.3296    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.6516    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -0.4180   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.3300   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.4521    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.0066   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -2.1133   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -2.6508   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -2.1512   -2.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    0.1961    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    0.5663   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817    1.6525    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478    2.4094    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    2.0295    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.9459    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.2176   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.5163   -1.3842 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.2207   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    1.0901   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    0.7494   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -0.4666   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -2.3653    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.9690   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.6780    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.6156    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.4825   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -0.7701   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745   -3.4974   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -0.0067   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979    1.9289   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    3.2649    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.6053    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.6968    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.6131   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -2.7726    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -2.8520   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  6  2  1  0
 33  9  1  0
 31 14  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
  8 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 33 50  1  0
 33 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.947  -1.357   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.248  -2.729   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.727  -2.970   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.486  -4.491   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -5.858  -5.190   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -6.947  -4.101   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0      -3.638  -1.881   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -4.037  -0.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.948   0.696   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.346   2.183   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.258   3.272   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.770   2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.371   4.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.859   4.760   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.629   6.093   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.962   5.131   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.296   4.361   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.296   2.821   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.630   5.131   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.630   6.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.296   7.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.296   8.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.630   9.751   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.963   8.981   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.963   7.441   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.963   4.361   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.297   5.131   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.631   4.361   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      -0.371   1.386   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      -1.460   0.297   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.834   2.582   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.233   4.069   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.923   1.493   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   11   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   19   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   12   30                                                       
CONECT   30   29    9                                                       
CONECT   31   10   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0255857
HETATM    1  C1  UNL     1       5.081   0.605  -1.958  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.183   1.163  -1.174  1.00  0.00           N  
HETATM    3  N2  UNL     1       6.982   2.148  -1.566  1.00  0.00           N  
HETATM    4  N3  UNL     1       7.851   2.386  -0.616  1.00  0.00           N  
HETATM    5  N4  UNL     1       7.641   1.578   0.396  1.00  0.00           N  
HETATM    6  C2  UNL     1       6.579   0.803   0.032  1.00  0.00           C  
HETATM    7  S1  UNL     1       5.963  -0.439   1.139  1.00  0.00           S  
HETATM    8  C3  UNL     1       4.609  -1.390   0.636  1.00  0.00           C  
HETATM    9  C4  UNL     1       3.232  -1.059   0.555  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.596  -0.010   0.971  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.177   1.094   1.658  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.430   2.098   1.977  1.00  0.00           O  
HETATM   13  O2  UNL     1       4.453   1.258   2.055  1.00  0.00           O  
HETATM   14  N5  UNL     1       1.160   0.115   0.737  1.00  0.00           N  
HETATM   15  C7  UNL     1      -0.103   0.456   1.217  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.517   1.330   2.015  1.00  0.00           O  
HETATM   17  C8  UNL     1      -0.640  -0.652   0.367  1.00  0.00           C  
HETATM   18  N6  UNL     1      -1.968  -0.418  -0.138  1.00  0.00           N  
HETATM   19  C9  UNL     1      -3.032  -1.330  -0.016  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.897  -2.452   0.554  1.00  0.00           O  
HETATM   21  C10 UNL     1      -4.353  -1.007  -0.557  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.257  -2.113  -0.476  1.00  0.00           O  
HETATM   23  C11 UNL     1      -5.783  -2.651  -1.638  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.451  -2.151  -2.732  1.00  0.00           O  
HETATM   25  C12 UNL     1      -4.990   0.196   0.072  1.00  0.00           C  
HETATM   26  C13 UNL     1      -6.268   0.566  -0.305  1.00  0.00           C  
HETATM   27  C14 UNL     1      -6.882   1.652   0.257  1.00  0.00           C  
HETATM   28  C15 UNL     1      -6.248   2.409   1.213  1.00  0.00           C  
HETATM   29  C16 UNL     1      -4.987   2.029   1.573  1.00  0.00           C  
HETATM   30  C17 UNL     1      -4.351   0.946   1.026  1.00  0.00           C  
HETATM   31  C18 UNL     1       0.506  -0.218  -0.512  1.00  0.00           C  
HETATM   32  S2  UNL     1       1.387  -1.516  -1.384  1.00  0.00           S  
HETATM   33  C19 UNL     1       2.443  -2.221  -0.097  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.069   1.090  -2.968  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.105   0.749  -1.466  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.263  -0.467  -2.109  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.650  -2.365   1.315  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.871  -1.969  -0.362  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.777   1.678   2.921  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.498  -1.616   0.879  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.134   0.482  -0.628  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.231  -0.770  -1.630  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.474  -3.497  -1.570  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.777  -0.007  -1.044  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.898   1.929  -0.056  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.760   3.265   1.641  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.459   2.605   2.324  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.373   0.697   1.357  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.221   0.613  -1.169  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.927  -2.773   0.677  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.175  -2.852  -0.603  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    6
CONECT    3    4    4
CONECT    4    5
CONECT    5    6    6
CONECT    6    7
CONECT    7    8
CONECT    8    9   37   38
CONECT    9   10   10   33
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   39
CONECT   14   15   31
CONECT   15   16   16   17
CONECT   17   18   31   40
CONECT   18   19   41
CONECT   19   20   20   21
CONECT   21   22   25   42
CONECT   22   23
CONECT   23   24   24   43
CONECT   25   26   26   30
CONECT   26   27   44
CONECT   27   28   28   45
CONECT   28   29   46
CONECT   29   30   30   47
CONECT   30   48
CONECT   31   32   49
CONECT   32   33
CONECT   33   50   51
END

HMDB0255857
     RDKit          3D
O-Formylcefamandole
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.0813    0.6053   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.1625   -1.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    2.1476   -1.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    2.3862   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    1.5776    0.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789    0.8029    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.4393    1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -1.3900    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.0591    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.0102    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.0944    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.0980    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    1.2581    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.1147    0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.4564    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.3296    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.6516    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -0.4180   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.3300   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.4521    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.0066   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -2.1133   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -2.6508   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -2.1512   -2.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    0.1961    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    0.5663   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817    1.6525    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478    2.4094    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    2.0295    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.9459    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.2176   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.5163   -1.3842 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.2207   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    1.0901   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    0.7494   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -0.4666   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -2.3653    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.9690   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.6780    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.6156    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.4825   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -0.7701   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745   -3.4974   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -0.0067   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979    1.9289   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    3.2649    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.6053    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.6968    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.6131   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -2.7726    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -2.8520   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  6  2  1  0
 33  9  1  0
 31 14  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
  8 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 33 50  1  0
 33 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-{[2-(formyloxy)-1-hydroxy-2-phenylethylidene]amino}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Cefamandole nafate	MeSH
Cefamandole nafate, monosodium salt, (6R-(6alpha,7beta(r*)))-isomer	MeSH
Cefamandole nafate, monosodium salt, 14C-labeled, (6R-(6alpha,7beta,(r*)))-isomer	MeSH
Mandol	MeSH

Chemical Formula

C₁₉H₁₈N₆O₆S₂

Average Molecular Weight

490.51

Monoisotopic Molecular Weight

490.072924672

IUPAC Name

7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1N=NN=C1SCC1=C(N2C(SC1)C(NC(=O)C(OC=O)C1=CC=CC=C1)C2=O)C(O)=O

InChI Identifier

InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)

InChI Key

RRJHESVQVSRQEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Phenylacetamide
Aryl thioether
Alkylarylthioether
Meta-thiazine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Tetrazole
Azetidine
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Thioether
Hemithioaminal
Sulfenyl compound
Dialkylthioether
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.61	ALOGPS
logP	0.42	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	156.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	131.31 m³·mol⁻¹	ChemAxon
Polarizability	45.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.995	30932474
DeepCCS	[M-H]-	191.637	30932474
DeepCCS	[M-2H]-	225.419	30932474
DeepCCS	[M+Na]+	200.647	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	204.2	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	208.0	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mandol,1TMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(OC=O)C3=CC=CC=C3)C2SC1	4105.2	Semi standard non polar	33892256
Mandol,1TMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(OC=O)C3=CC=CC=C3)C2SC1	3434.8	Standard non polar	33892256
Mandol,1TMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(OC=O)C3=CC=CC=C3)C2SC1	6283.0	Standard polar	33892256
Mandol,1TMS,isomer #2	CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C)C2SC1	4025.9	Semi standard non polar	33892256
Mandol,1TMS,isomer #2	CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C)C2SC1	3487.0	Standard non polar	33892256
Mandol,1TMS,isomer #2	CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C)C2SC1	6079.2	Standard polar	33892256
Mandol,2TMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C)C2SC1	3914.3	Semi standard non polar	33892256
Mandol,2TMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C)C2SC1	3507.8	Standard non polar	33892256
Mandol,2TMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C)C2SC1	5753.4	Standard polar	33892256
Mandol,1TBDMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(OC=O)C3=CC=CC=C3)C2SC1	4296.2	Semi standard non polar	33892256
Mandol,1TBDMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(OC=O)C3=CC=CC=C3)C2SC1	3651.0	Standard non polar	33892256
Mandol,1TBDMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(OC=O)C3=CC=CC=C3)C2SC1	6270.3	Standard polar	33892256
Mandol,1TBDMS,isomer #2	CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C2SC1	4223.3	Semi standard non polar	33892256
Mandol,1TBDMS,isomer #2	CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C2SC1	3707.8	Standard non polar	33892256
Mandol,1TBDMS,isomer #2	CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C2SC1	6054.0	Standard polar	33892256
Mandol,2TBDMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C2SC1	4272.9	Semi standard non polar	33892256
Mandol,2TBDMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C2SC1	3913.3	Standard non polar	33892256
Mandol,2TBDMS,isomer #1	CN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(OC=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C2SC1	5727.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mandol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1900200000-57ef714a9cdf1e9695e8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandol 10V, Positive-QTOF	splash10-01ot-0002900000-3323d5db13387f62d047	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandol 20V, Positive-QTOF	splash10-00dm-2622900000-e616314512426ca02446	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandol 40V, Positive-QTOF	splash10-002f-9613200000-4ee54da7ec1e9c008d59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandol 10V, Negative-QTOF	splash10-00ri-3932700000-b9ca1202cd181b0908c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandol 20V, Negative-QTOF	splash10-00ri-9200000000-c768ccec2a5409aa86bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandol 40V, Negative-QTOF	splash10-0a4i-9400000000-e8115d405bc09c7b231b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Mandol (HMDB0249959)

MOL for HMDB0249959 (Mandol)

3D MOL for HMDB0249959 (Mandol)

3D SDF for HMDB0249959 (Mandol)

3D-SDF for HMDB0249959 (Mandol)

PDB for HMDB0249959 (Mandol)

3D PDB for HMDB0249959 (Mandol)

SMILES for HMDB0249959 (Mandol)

INCHI for HMDB0249959 (Mandol)

Structure for HMDB0249959 (Mandol)

3D Structure for HMDB0249959 (Mandol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra