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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:44:53 UTC

Update Date

2021-09-14 15:15:55 UTC

HMDB ID

HMDB0041868

Secondary Accession Numbers

HMDB41868

Metabolite Identification

Common Name

Desacetylcefotaxime

Description

Desacetylcefotaxime 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 Desacetylcefotaxime.

Structure

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


  Mrv0541 09131211442D          

 29 31  0  0  0  0            999 V2000
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
  8 17  1  6  0  0  0
 17 10  2  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 10 21  1  4  0  0  0
 22 11  2  0  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 12  1  0  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
  8 28  1  1  0  0  0
 12 29  1  1  0  0  0
M  END

HMDB0041868
     RDKit          3D
Desacetylcefotaxime
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.6175    2.8905   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    1.8220   -1.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.5698   -1.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.1031   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.5592    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.8703   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.0479    1.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    0.5769    2.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9114    1.7513    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    2.9847    1.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.8950    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.7183    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    1.7752    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    2.7864    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    1.8201   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -0.3294   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.6146   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -1.8456   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.3319   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -1.7023    1.1601 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1491    2.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0091   -1.4825   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -2.2115    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -3.6832    0.8962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -3.2755   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -3.9937   -0.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -2.0480   -0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    3.8386   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    2.7782   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    2.8261   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    2.0575   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.7080    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    2.6165   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.0919   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.8307   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -1.9829   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.8499   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -2.2326   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -0.1809    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.9667    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -3.6079   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -1.5623   -1.5382 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 25 27  1  0
 21  8  1  0
 27 22  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  1
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  1
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END


  Mrv0541 09131211442D          

 29 31  0  0  0  0            999 V2000
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
  8 17  1  6  0  0  0
 17 10  2  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 10 21  1  4  0  0  0
 22 11  2  0  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 12  1  0  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
  8 28  1  1  0  0  0
 12 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041868

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6S2/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1

> <INCHI_KEY>
FHYWAOQGXIZAAF-GHXIOONMSA-N

> <FORMULA>
C14H15N5O6S2

> <MOLECULAR_WEIGHT>
413.429

> <EXACT_MASS>
413.046374617

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01930582963203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-2.07425381167345

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.895245503881603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.40830942200248

> <JCHEM_PKA_STRONGEST_BASIC>
6.844304599715138

> <JCHEM_POLAR_SURFACE_AREA>
167.89999999999998

> <JCHEM_REFRACTIVITY>
109.26749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041868
     RDKit          3D
Desacetylcefotaxime
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.6175    2.8905   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    1.8220   -1.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.5698   -1.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.1031   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.5592    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.8703   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.0479    1.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    0.5769    2.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9114    1.7513    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    2.9847    1.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.8950    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.7183    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    1.7752    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    2.7864    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    1.8201   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -0.3294   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.6146   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -1.8456   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.3319   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -1.7023    1.1601 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1491    2.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0091   -1.4825   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -2.2115    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -3.6832    0.8962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -3.2755   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -3.9937   -0.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -2.0480   -0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    3.8386   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    2.7782   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    2.8261   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    2.0575   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.7080    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    2.6165   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.0919   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.8307   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -1.9829   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.8499   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -2.2326   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -0.1809    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.9667    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -3.6079   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -1.5623   -1.5382 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 25 27  1  0
 21  8  1  0
 27 22  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  1
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  1
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -3.537   0.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.157   4.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.823   1.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.673  -3.883   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.823   3.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.235  -3.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.164  -1.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.616   1.822   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.489   4.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.925  -0.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.616   3.362   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.156   1.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.489   5.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.104  -5.820   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.447  -7.257   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.734  -4.528   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.527   0.733   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -1.651  -1.445   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       3.156   3.362   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       7.157   5.672   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.413  -1.153   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.527   4.451   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.156   6.442   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.823   6.442   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.050   0.043   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       4.489   1.052   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       1.592  -5.421   0.000  0.00  0.00           S+0
HETATM   28  H   UNK     0       0.193   2.411   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.757   0.334   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2    5   20                                                       
CONECT    3    5   26                                                       
CONECT    4    6   27                                                       
CONECT    5    2    3    9                                                  
CONECT    6    4    7   16                                                  
CONECT    7    6   10   18                                                  
CONECT    8   11   12   17   28                                             
CONECT    9    5   13   19                                                  
CONECT   10    7   17   21                                                  
CONECT   11    8   19   22                                                  
CONECT   12    8   19   26   29                                             
CONECT   13    9   23   24                                                  
CONECT   14   15   16   27                                                  
CONECT   15   14                                                            
CONECT   16    6   14                                                       
CONECT   17    8   10                                                       
CONECT   18    7   25                                                       
CONECT   19    9   11   12                                                  
CONECT   20    2                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   13                                                            
CONECT   24   13                                                            
CONECT   25    1   18                                                       
CONECT   26    3   12                                                       
CONECT   27    4   14                                                       
CONECT   28    8                                                            
CONECT   29   12                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0041868
HETATM    1  C1  UNL     1      -3.618   2.890  -1.373  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.703   1.822  -1.654  1.00  0.00           O  
HETATM    3  N1  UNL     1      -3.109   0.570  -1.344  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.542  -0.103  -0.366  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.485   0.559   0.342  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.098   1.870  -0.021  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.856   0.048   1.290  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.198   0.577   2.072  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.911   1.751   1.595  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.699   2.985   1.601  1.00  0.00           O  
HETATM   11  N3  UNL     1       1.943   0.895   1.124  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.059   0.718   0.239  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.078   1.775   0.252  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.951   2.786   1.033  1.00  0.00           O  
HETATM   15  O5  UNL     1       5.215   1.820  -0.511  1.00  0.00           O  
HETATM   16  C8  UNL     1       3.146  -0.329  -0.557  1.00  0.00           C  
HETATM   17  C9  UNL     1       4.229  -0.615  -1.492  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.863  -1.846  -1.189  1.00  0.00           O  
HETATM   19  C10 UNL     1       2.015  -1.332  -0.547  1.00  0.00           C  
HETATM   20  S1  UNL     1       1.545  -1.702   1.160  1.00  0.00           S  
HETATM   21  C11 UNL     1       1.518  -0.149   2.027  1.00  0.00           C  
HETATM   22  C12 UNL     1      -3.009  -1.482  -0.046  1.00  0.00           C  
HETATM   23  C13 UNL     1      -2.444  -2.211   0.964  1.00  0.00           C  
HETATM   24  S2  UNL     1      -3.338  -3.683   0.896  1.00  0.00           S  
HETATM   25  C14 UNL     1      -4.358  -3.275  -0.397  1.00  0.00           C  
HETATM   26  N4  UNL     1      -5.311  -3.994  -0.964  1.00  0.00           N  
HETATM   27  N5  UNL     1      -3.981  -2.048  -0.722  1.00  0.00           N  
HETATM   28  H1  UNL     1      -3.077   3.839  -1.553  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.924   2.778  -0.317  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.517   2.826  -2.020  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.518   2.058  -0.810  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.117   0.708   3.129  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.502   2.617  -1.068  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.015   0.092  -1.644  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.805  -0.831  -2.542  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.801  -1.983  -0.231  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.164  -0.850  -1.107  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.274  -2.233  -1.119  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.047  -0.181   3.008  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.625  -1.967   1.668  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.854  -3.608  -1.751  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.497  -1.562  -1.538  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   22
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8
CONECT    8    9   21   32
CONECT    9   10   10   11
CONECT   11   12   21
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   33
CONECT   16   17   19
CONECT   17   18   34   35
CONECT   18   36
CONECT   19   20   37   38
CONECT   20   21
CONECT   21   39
CONECT   22   23   23   27
CONECT   23   24   40
CONECT   24   25
CONECT   25   26   26   27
CONECT   26   41
CONECT   27   42
END

HMDB0041868
     RDKit          3D
Desacetylcefotaxime
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.6175    2.8905   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    1.8220   -1.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.5698   -1.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.1031   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.5592    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.8703   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.0479    1.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    0.5769    2.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9114    1.7513    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    2.9847    1.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.8950    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.7183    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    1.7752    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    2.7864    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    1.8201   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -0.3294   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.6146   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -1.8456   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.3319   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -1.7023    1.1601 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1491    2.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0091   -1.4825   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -2.2115    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -3.6832    0.8962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -3.2755   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -3.9937   -0.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -2.0480   -0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    3.8386   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    2.7782   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    2.8261   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    2.0575   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.7080    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    2.6165   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.0919   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.8307   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -1.9829   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.8499   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -2.2326   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -0.1809    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.9667    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -3.6079   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -1.5623   -1.5382 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 25 27  1  0
 21  8  1  0
 27 22  1  0
 21 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  1
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  1
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Desacetylcefotaxime, monosodium salt	HMDB
Desacetylcefotaxime, monosodium salt, (6R-trans)-isomer	HMDB
(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	HMDB
Deacetylcefotaxime	HMDB
Desacetylcefotaxime	MeSH

Chemical Formula

C₁₄H₁₅N₅O₆S₂

Average Molecular Weight

413.429

Monoisotopic Molecular Weight

413.046374617

IUPAC Name

(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

66340-28-1

SMILES

[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

InChI Identifier

InChI=1S/C14H15N5O6S2/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1

InChI Key

FHYWAOQGXIZAAF-GHXIOONMSA-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
2,4-disubstituted 1,3-thiazole
Meta-thiazine
1,3-thiazol-2-amine
Heteroaromatic compound
Azole
Thiazole
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Dialkylthioether
Carboxylic acid derivative
Carboxylic acid
Hemithioaminal
Monocarboxylic acid or derivatives
Thioether
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0041868)
Kidney (HMDB: HMDB0041868)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041868)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041868)

Cellular substructure

Cytoplasm (HMDB: HMDB0041868)

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
Water Solubility	0.16 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-2.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	6.84	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.27 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	192.162	31661259
DarkChem	[M-H]-	188.24	31661259
DeepCCS	[M-2H]-	223.076	30932474
DeepCCS	[M+Na]+	198.499	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	183.5	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	181.9	32859911
AllCCS	[M+Na-2H]-	181.9	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desacetylcefotaxime	[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O	4975.7	Standard polar	33892256
Desacetylcefotaxime	[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O	3310.0	Standard non polar	33892256
Desacetylcefotaxime	[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O	3795.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desacetylcefotaxime,1TMS,isomer #1	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N)[NH]1	3447.6	Semi standard non polar	33892256
Desacetylcefotaxime,1TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	3440.9	Semi standard non polar	33892256
Desacetylcefotaxime,1TMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N)[NH]1	3401.8	Semi standard non polar	33892256
Desacetylcefotaxime,1TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	3440.6	Semi standard non polar	33892256
Desacetylcefotaxime,1TMS,isomer #5	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	3476.4	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	3368.3	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #10	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3393.2	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #2	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N)[NH]1	3354.0	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	3347.6	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	3398.2	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	3348.4	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #6	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	3348.4	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #7	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	3403.2	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #8	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	3335.8	Semi standard non polar	33892256
Desacetylcefotaxime,2TMS,isomer #9	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	3382.2	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	3336.5	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #10	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3362.7	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	3313.3	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	3384.2	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	3294.2	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #5	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	3372.2	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #6	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3373.3	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #7	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	3284.5	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #8	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	3360.3	Semi standard non polar	33892256
Desacetylcefotaxime,3TMS,isomer #9	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3363.3	Semi standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	3284.6	Semi standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	3087.0	Standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	3375.6	Semi standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	3095.9	Standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3363.4	Semi standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3097.4	Standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3347.1	Semi standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3093.3	Standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3338.5	Semi standard non polar	33892256
Desacetylcefotaxime,4TMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3099.0	Standard non polar	33892256
Desacetylcefotaxime,5TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3349.5	Semi standard non polar	33892256
Desacetylcefotaxime,5TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CO[Si](C)(C)C)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3096.8	Standard non polar	33892256
Desacetylcefotaxime,1TBDMS,isomer #1	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N)[NH]1	3601.5	Semi standard non polar	33892256
Desacetylcefotaxime,1TBDMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)[NH]1	3597.1	Semi standard non polar	33892256
Desacetylcefotaxime,1TBDMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N)[NH]1	3600.3	Semi standard non polar	33892256
Desacetylcefotaxime,1TBDMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3599.6	Semi standard non polar	33892256
Desacetylcefotaxime,1TBDMS,isomer #5	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3602.3	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)[NH]1	3682.6	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #10	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3691.4	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #2	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N)[NH]1	3700.0	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3653.5	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3707.0	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)[NH]1	3688.9	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #6	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3648.6	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #7	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3709.3	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #8	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3664.4	Semi standard non polar	33892256
Desacetylcefotaxime,2TBDMS,isomer #9	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3723.9	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)[NH]1	3818.2	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #10	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3836.2	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3764.7	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3847.1	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3772.8	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #5	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3872.6	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #6	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3827.5	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #7	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3755.8	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #8	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3851.9	Semi standard non polar	33892256
Desacetylcefotaxime,3TBDMS,isomer #9	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3820.6	Semi standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3896.4	Semi standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	3772.3	Standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	4006.4	Semi standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	3750.5	Standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3974.7	Semi standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3811.8	Standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3983.6	Semi standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3831.5	Standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3968.6	Semi standard non polar	33892256
Desacetylcefotaxime,4TBDMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CO)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3816.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetylcefotaxime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-4519000000-9db5e6fce696982913ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetylcefotaxime GC-MS (3 TMS) - 70eV, Positive	splash10-097i-4630198000-a4f06496e0d77bec5c17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desacetylcefotaxime 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 - Desacetylcefotaxime 10V, Positive-QTOF	splash10-01xw-3879300000-6dd3ac350b66dfb71e46	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 20V, Positive-QTOF	splash10-05bb-6953000000-7917e9e72d95a35d2560	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 40V, Positive-QTOF	splash10-0592-9400000000-e65d769671dd662ab3d6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 10V, Negative-QTOF	splash10-000i-0293100000-b47f09b318cba5dcc32b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 20V, Negative-QTOF	splash10-0a4r-0896000000-8b07f1207cce78e8ae6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 40V, Negative-QTOF	splash10-052f-9300000000-4383741513d326460787	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 10V, Positive-QTOF	splash10-03di-0003900000-2ad8b8e37bb517095458	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 20V, Positive-QTOF	splash10-03gi-0595200000-64e2e6c9ebec14c2233c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 40V, Positive-QTOF	splash10-0fi0-1966000000-e317a8dd748c0e7b3e4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 10V, Negative-QTOF	splash10-004i-0049200000-45a645ad40e323794fb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 20V, Negative-QTOF	splash10-0229-2937100000-f10362077049a43adb57	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desacetylcefotaxime 40V, Negative-QTOF	splash10-0abd-9610000000-db81f2e255b737ada8bc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

7850687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9576239

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

Not Available

Showing metabocard for Desacetylcefotaxime (HMDB0041868)

MOL for HMDB0041868 (Desacetylcefotaxime)

3D MOL for HMDB0041868 (Desacetylcefotaxime)

3D SDF for HMDB0041868 (Desacetylcefotaxime)

3D-SDF for HMDB0041868 (Desacetylcefotaxime)

PDB for HMDB0041868 (Desacetylcefotaxime)

3D PDB for HMDB0041868 (Desacetylcefotaxime)

SMILES for HMDB0041868 (Desacetylcefotaxime)

INCHI for HMDB0041868 (Desacetylcefotaxime)

Structure for HMDB0041868 (Desacetylcefotaxime)

3D Structure for HMDB0041868 (Desacetylcefotaxime)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra