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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:14:02 UTC

Update Date

2021-09-26 23:17:08 UTC

HMDB ID

HMDB0259551

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methylprednisolone 17-hemisuccinate

Description

Methylprednisolone 17-hemisuccinate belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on Methylprednisolone 17-hemisuccinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylprednisolone 17-hemisuccinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylprednisolone 17-hemisuccinate 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


  Mrv1652309122100142D          

 34 37  0  0  0  0            999 V2000
    1.8414   -9.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -7.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -7.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -6.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -6.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -5.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -5.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -6.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -6.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -7.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -8.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -9.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -9.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204  -10.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003  -10.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -9.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -8.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -7.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -7.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -4.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -5.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -4.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -4.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -3.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -5.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -4.0871    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 11 21  1  0  0  0  0
  9 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0259551
     RDKit          3D
Methylprednisolone 17-hemisuccinate
 68 71  0  0  0  0  0  0  0  0999 V2000
   -4.3370    0.2700    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.8240    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.4377    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.4882    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.0891   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    1.0803   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    2.2713   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.6546   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.2341    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.6308    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.0469    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -1.8108    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -2.3565    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -1.3073   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.9298    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.0758   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.8002   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    0.2640    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    1.4306   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    1.6408    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    0.9006    1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    2.6608   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -1.9629   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.2264   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.3746   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -2.2476   -1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.5149   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    2.0415   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -0.0727   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.7362   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.9673   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391   -1.5896   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2036    0.2675    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.7003    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7317    0.4873    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.9071    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    1.3896    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4913   -1.3557    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.8037   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    1.3946   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    2.8812   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    0.2248   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    1.6214   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    0.7034    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    1.6254    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    0.1415    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -1.8700   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3833   -1.2581    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -3.3109    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.5849    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    0.4959    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081   -0.6351    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    1.2656   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    2.3447   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    3.6009   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -3.4286   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -1.7810   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.9910   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    2.3758   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    2.2583   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    2.6010   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6787   -1.1411   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -0.5050    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34  2  1  0
 11  4  1  0
 34 27  1  0
 14  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
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  3 40  1  0
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  5 42  1  0
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 22 59  1  0
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 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 33 68  1  0
M  END


  Mrv1652309122100142D          

 34 37  0  0  0  0            999 V2000
    1.8414   -9.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -7.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -7.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -6.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -6.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -5.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -5.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -6.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -6.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -7.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -8.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -9.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -9.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204  -10.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003  -10.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -9.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -8.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -7.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -7.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7057   -5.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -4.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4374   -3.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -5.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -4.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 14  1  0  0  0  0
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 13 19  1  0  0  0  0
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  9 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259551

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CCC(OC(=O)CCC(O)=O)(C(=O)CO)C3(C)CC(O)C2C2(C)C=CC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(20(30)13-27,34-22(33)5-4-21(31)32)25(17,3)12-19(29)23(16)24(2)8-6-15(28)11-18(14)24/h6,8,11,14,16-17,19,23,27,29H,4-5,7,9-10,12-13H2,1-3H3,(H,31,32)

> <INCHI_KEY>
VDJNUHGXSJAWMH-UHFFFAOYSA-N

> <FORMULA>
C26H34O8

> <MOLECULAR_WEIGHT>
474.55

> <EXACT_MASS>
474.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19755911264383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[17-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.8259971780000008

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.747483482412498

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.003193402607816

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513748793477944

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
123.08669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[17-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259551
     RDKit          3D
Methylprednisolone 17-hemisuccinate
 68 71  0  0  0  0  0  0  0  0999 V2000
   -4.3370    0.2700    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.8240    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.4377    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.4882    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.0891   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    1.0803   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    2.2713   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.6546   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.2341    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.6308    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.0469    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -1.8108    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -2.3565    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -1.3073   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.9298    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.0758   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.8002   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    0.2640    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    1.4306   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    1.6408    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    0.9006    1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    2.6608   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -1.9629   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.2264   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.3746   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -2.2476   -1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.5149   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    2.0415   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -0.0727   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.7362   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.9673   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391   -1.5896   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -0.3956    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.2675    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.7003    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -0.8537    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.4873    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.9071    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    1.3896    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.0086    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.3557    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.8037   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    1.3946   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    2.8812   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    0.2248   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    1.6214   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    0.7034    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    1.6254    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    0.1415    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -1.8700   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -2.6396    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.2581    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -3.3109    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.5849    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    0.4959    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081   -0.6351    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    1.2656   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    2.3447   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    3.6009   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -3.4286   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -1.7810   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.9910   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    2.3758   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    2.2583   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    2.6010   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.0403   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -1.1411   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -0.5050    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34  2  1  0
 11  4  1  0
 34 27  1  0
 14  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 33 68  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       3.437 -17.472   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.304 -16.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.640 -14.927   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.506 -13.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.842 -12.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.184 -11.626   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.879 -10.116   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.349  -9.939   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.708 -11.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.761 -11.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.097 -13.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.036 -14.345   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.299 -15.848   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.834 -16.891   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.498 -18.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.971 -18.854   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.307 -20.357   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.105 -17.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.769 -16.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.433 -14.806   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.567 -13.763   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.310 -10.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.032  -9.141   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.064  -7.602   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.317  -9.883   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.635  -9.086   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.349  -8.399   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.683  -7.629   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.683  -6.089   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.017  -8.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.350  -7.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.684  -8.399   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.684  -9.939   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.018  -7.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23   27                                             
CONECT    9    8    5   10   22                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14   19   20                                             
CONECT   14   13    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   13                                                            
CONECT   21   11                                                            
CONECT   22    9                                                            
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27    8   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0259551
HETATM    1  C1  UNL     1      -4.337   0.270   2.972  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.603   0.824   1.779  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.133   0.438   1.830  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.761  -0.488   0.727  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.033   0.089  -0.661  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.047   1.080  -1.082  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.249   2.271  -0.333  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.401   0.655  -0.955  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.727  -0.234   0.196  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.302   0.631   1.314  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.435  -1.047   0.626  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.153  -1.811   1.767  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.369  -2.356   1.033  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.744  -1.307  -0.042  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.049  -0.930   0.330  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.819   0.076  -0.158  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.385   0.800  -1.069  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.180   0.264   0.441  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.842   1.431  -0.255  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.191   1.641   0.316  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.625   0.901   1.242  1.00  0.00           O  
HETATM   22  O5  UNL     1       7.996   2.661  -0.164  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.699  -1.963  -1.363  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.659  -2.226  -1.987  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.938  -2.375  -2.069  1.00  0.00           C  
HETATM   26  O7  UNL     1       4.103  -2.248  -1.382  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.476   0.515  -0.751  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.575   2.041  -1.015  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.136  -0.073  -1.919  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.253  -0.736  -1.874  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.970  -0.967  -0.629  1.00  0.00           C  
HETATM   32  O8  UNL     1      -7.039  -1.590  -0.526  1.00  0.00           O  
HETATM   33  C25 UNL     1      -5.325  -0.396   0.546  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.204   0.268   0.498  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.330   0.700   3.112  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.334  -0.854   2.923  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.732   0.487   3.903  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.728   1.907   1.799  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.569   1.390   1.828  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.964  -0.009   2.823  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.491  -1.356   0.800  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.952  -0.804  -1.340  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.192   1.395  -2.122  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.489   2.881  -0.538  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.826   0.225  -1.876  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.935   1.621  -0.820  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.646   0.703   2.200  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.631   1.625   0.933  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.220   0.141   1.687  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.539  -1.870  -0.170  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.538  -2.640   2.024  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.383  -1.258   2.665  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.090  -3.311   0.544  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.209  -2.585   1.704  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.037   0.496   1.503  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.808  -0.635   0.340  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.919   1.266  -1.337  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.250   2.345  -0.071  1.00  0.00           H  
HETATM   59  H25 UNL     1       7.698   3.601  -0.331  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.824  -3.429  -2.472  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.075  -1.781  -3.026  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.887  -1.991  -1.886  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.948   2.376  -1.823  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.640   2.258  -1.351  1.00  0.00           H  
HETATM   65  H31 UNL     1      -3.471   2.601  -0.084  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.672   0.040  -2.934  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.679  -1.141  -2.806  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.773  -0.505   1.541  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   34   38
CONECT    3    4   39   40
CONECT    4    5   11   41
CONECT    5    6   27   42
CONECT    6    7    8   43
CONECT    7   44
CONECT    8    9   45   46
CONECT    9   10   11   14
CONECT   10   47   48   49
CONECT   11   12   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   23
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   21   22
CONECT   22   59
CONECT   23   24   24   25
CONECT   25   26   60   61
CONECT   26   62
CONECT   27   28   29   34
CONECT   28   63   64   65
CONECT   29   30   30   66
CONECT   30   31   67
CONECT   31   32   32   33
CONECT   33   34   34   68
END

HMDB0259551
     RDKit          3D
Methylprednisolone 17-hemisuccinate
 68 71  0  0  0  0  0  0  0  0999 V2000
   -4.3370    0.2700    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.8240    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.4377    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.4882    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.0891   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    1.0803   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    2.2713   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.6546   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.2341    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.6308    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.0469    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -1.8108    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -2.3565    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -1.3073   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.9298    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.0758   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.8002   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    0.2640    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    1.4306   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    1.6408    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    0.9006    1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    2.6608   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -1.9629   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.2264   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.3746   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -2.2476   -1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.5149   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    2.0415   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -0.0727   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.7362   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.9673   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391   -1.5896   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -0.3956    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.2675    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.7003    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -0.8537    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.4873    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.9071    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    1.3896    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.0086    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.3557    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.8037   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    1.3946   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    2.8812   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    0.2248   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    1.6214   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    0.7034    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    1.6254    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    0.1415    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -1.8700   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -2.6396    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.2581    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -3.3109    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.5849    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    0.4959    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081   -0.6351    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    1.2656   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    2.3447   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    3.6009   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -3.4286   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -1.7810   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.9910   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    2.3758   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    2.2583   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    2.6010   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.0403   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -1.1411   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -0.5050    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34  2  1  0
 11  4  1  0
 34 27  1  0
 14  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 33 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methylprednisolone 17-hemisuccinic acid	Generator
4-{[17-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]oxy}-4-oxobutanoate	HMDB

Chemical Formula

C₂₆H₃₄O₈

Average Molecular Weight

474.55

Monoisotopic Molecular Weight

474.225368055

IUPAC Name

4-{[17-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[17-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC1CC2C3CCC(OC(=O)CCC(O)=O)(C(=O)CO)C3(C)CC(O)C2C2(C)C=CC(=O)C=C12

InChI Identifier

InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(20(30)13-27,34-22(33)5-4-21(31)32)25(17,3)12-19(29)23(16)24(2)8-6-15(28)11-18(14)24/h6,8,11,14,16-17,19,23,27,29H,4-5,7,9-10,12-13H2,1-3H3,(H,31,32)

InChI Key

VDJNUHGXSJAWMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
Steroid ester
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Alpha-hydroxy ketone
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.38	ALOGPS
logP	1.83	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.09 m³·mol⁻¹	ChemAxon
Polarizability	50.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	237.703	30932474
DeepCCS	[M+Na]+	213.227	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.3	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	209.4	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylprednisolone 17-hemisuccinate	CC1CC2C3CCC(OC(=O)CCC(O)=O)(C(=O)CO)C3(C)CC(O)C2C2(C)C=CC(=O)C=C12	4184.4	Standard polar	33892256
Methylprednisolone 17-hemisuccinate	CC1CC2C3CCC(OC(=O)CCC(O)=O)(C(=O)CO)C3(C)CC(O)C2C2(C)C=CC(=O)C=C12	3189.1	Standard non polar	33892256
Methylprednisolone 17-hemisuccinate	CC1CC2C3CCC(OC(=O)CCC(O)=O)(C(=O)CO)C3(C)CC(O)C2C2(C)C=CC(=O)C=C12	3688.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylprednisolone 17-hemisuccinate,4TMS,isomer #1	CC1CC2C(C(O[Si](C)(C)C)CC3(C)C2CCC3(OC(=O)CCC(=O)O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3649.1	Semi standard non polar	33892256
Methylprednisolone 17-hemisuccinate,4TMS,isomer #1	CC1CC2C(C(O[Si](C)(C)C)CC3(C)C2CCC3(OC(=O)CCC(=O)O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3787.1	Standard non polar	33892256
Methylprednisolone 17-hemisuccinate,4TMS,isomer #1	CC1CC2C(C(O[Si](C)(C)C)CC3(C)C2CCC3(OC(=O)CCC(=O)O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	4433.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-060r-9580600000-a3196f805e70f4df2356	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylprednisolone 17-hemisuccinate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	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

13532760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13105989

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 Methylprednisolone 17-hemisuccinate (HMDB0259551)

MOL for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

3D MOL for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

3D SDF for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

3D-SDF for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

PDB for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

3D PDB for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

SMILES for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

INCHI for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

Structure for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

3D Structure for HMDB0259551 (Methylprednisolone 17-hemisuccinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra