Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:49 UTC

Update Date

2021-09-26 22:54:10 UTC

HMDB ID

HMDB0245604

Secondary Accession Numbers

None

Metabolite Identification

Common Name

21-Desacetyl Deflazacort

Description

21-Desacetyl Deflazacort, also known as 21-hydroxy-deflazacort or 21-hydroxy-DF, 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 a small amount of articles have been published on 21-Desacetyl Deflazacort. This compound has been identified in human blood as reported by (PMID: 31557052 ). 21-desacetyl deflazacort is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 21-Desacetyl Deflazacort 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

  Mrv1652309112100402D          

 29 33  0  0  0  0            999 V2000
    6.9497    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  9 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0245604
     RDKit          3D
21-Desacetyl Deflazacort
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.0322    2.9240    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.7911    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    0.6099    1.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.2524    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.5078   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -2.3234   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.8548    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -3.1059    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    0.5860   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    0.5362   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.5172   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.3522   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -1.7239   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.5875   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.6809   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.1372    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -0.3463    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -0.7954    2.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    1.0039    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.4580    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.6734   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.4051   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.6687   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.5717    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.6423    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.7163    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.4647    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.7747    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.8599   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    3.7738    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    3.3164    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    2.6283    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.8334    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -1.0532    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -3.2088    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.2023   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    1.4905   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.2328   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.5016   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.0651   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -2.4639   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -2.0946    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -2.5219   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -1.0624   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -2.1744    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    1.6697    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    2.5061    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.4645   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    1.1780   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.9563   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.6730   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.3505    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    2.3897    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.6373    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    0.6763    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -2.0600    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -2.5633    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -1.8637    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  9 29  1  0
 29  2  1  0
 27  4  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

  Mrv1652309112100402D          

 29 33  0  0  0  0            999 V2000
    6.9497    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  9 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245604

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2(C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC23C)O1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3

> <INCHI_KEY>
KENSGCYKTRNIST-UHFFFAOYSA-N

> <FORMULA>
C23H29NO5

> <MOLECULAR_WEIGHT>
399.487

> <EXACT_MASS>
399.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74602860630766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.361059708666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.914231197270261

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.75350775459708

> <JCHEM_PKA_STRONGEST_BASIC>
0.5467306075948619

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
107.96769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245604
     RDKit          3D
21-Desacetyl Deflazacort
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.0322    2.9240    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.7911    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    0.6099    1.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.2524    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.5078   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -2.3234   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.8548    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -3.1059    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    0.5860   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    0.5362   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.5172   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.3522   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -1.7239   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.5875   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.6809   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.1372    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -0.3463    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -0.7954    2.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    1.0039    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.4580    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.6734   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.4051   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.6687   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.5717    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.6423    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.7163    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.4647    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.7747    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.8599   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    3.7738    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    3.3164    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    2.6283    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.8334    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -1.0532    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -3.2088    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.2023   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    1.4905   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.2328   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.5016   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.0651   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -2.4639   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -2.0946    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -2.5219   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -1.0624   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -2.1744    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    1.6697    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    2.5061    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.4645   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    1.1780   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.9563   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.6730   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.3505    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    2.3897    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.6373    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    0.6763    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -2.0600    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -2.5633    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -1.8637    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  9 29  1  0
 29  2  1  0
 27  4  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.973   1.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.318   2.074   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.317  -0.208   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.101   3.760   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.768   2.957   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.660   2.801   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.409   3.699   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.799   3.837   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.266   3.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   26                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10   25                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   12   16   23                                             
CONECT   23   22                                                            
CONECT   24   11                                                            
CONECT   25    9                                                            
CONECT   26    4   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0245604
HETATM    1  C1  UNL     1      -4.032   2.924   1.372  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.422   1.791   0.598  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.220   0.610   1.050  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.619  -0.252   0.064  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.353  -1.508  -0.128  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.934  -2.323  -0.927  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.605  -1.855   0.608  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.082  -3.106   0.231  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.712   0.586  -1.172  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.336   0.536  -1.797  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.568  -0.517  -1.032  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.920  -0.352  -1.158  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.541  -1.724  -0.997  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.000  -1.588  -1.369  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.544  -0.681  -0.258  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.459  -1.137   0.546  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.032  -0.346   1.629  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.916  -0.795   2.400  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.485   1.004   1.731  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.560   1.458   0.918  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.999   0.673  -0.143  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.450   1.405  -1.454  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.483   0.669  -0.214  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.898   0.572   1.160  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.359   1.642   1.952  1.00  0.00           O  
HETATM   26  C21 UNL     1      -0.605   0.716   1.091  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.127  -0.465   0.324  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.022  -1.775   1.052  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.993   1.860  -0.702  1.00  0.00           O  
HETATM   30  H1  UNL     1      -4.241   3.774   0.685  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.328   3.316   2.135  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.010   2.628   1.800  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.359  -1.833   1.691  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.356  -1.053   0.373  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.003  -3.209   0.550  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.490   0.202  -1.889  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.781   1.491  -1.693  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.362   0.233  -2.864  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.843  -1.502  -1.503  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.109  -0.065  -2.203  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.013  -2.464  -1.619  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.477  -2.095   0.044  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.547  -2.522  -1.398  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.043  -1.062  -2.345  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.793  -2.174   0.370  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.872   1.670   2.532  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.274   2.506   1.126  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.205   2.464  -1.383  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.500   1.178  -1.655  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.840   0.956  -2.257  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.200   1.673  -0.585  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.122  -0.351   1.691  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.740   2.390   1.870  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.910   1.637   0.555  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.041   0.676   2.112  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.980  -2.060   1.536  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.862  -2.563   0.264  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.188  -1.864   1.754  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4
CONECT    4    5    9   27
CONECT    5    6    6    7
CONECT    7    8   33   34
CONECT    8   35
CONECT    9   10   29   36
CONECT   10   11   37   38
CONECT   11   12   27   39
CONECT   12   13   23   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   16   21
CONECT   16   17   45
CONECT   17   18   18   19
CONECT   19   20   20   46
CONECT   20   21   47
CONECT   21   22   23
CONECT   22   48   49   50
CONECT   23   24   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   54   55
CONECT   27   28
CONECT   28   56   57   58
END

HMDB0245604
     RDKit          3D
21-Desacetyl Deflazacort
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.0322    2.9240    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.7911    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    0.6099    1.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.2524    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.5078   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -2.3234   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.8548    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -3.1059    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    0.5860   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    0.5362   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.5172   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.3522   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -1.7239   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.5875   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.6809   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.1372    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -0.3463    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -0.7954    2.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    1.0039    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.4580    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.6734   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.4051   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.6687   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.5717    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.6423    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.7163    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.4647    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.7747    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.8599   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    3.7738    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    3.3164    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    2.6283    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.8334    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -1.0532    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -3.2088    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.2023   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    1.4905   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.2328   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.5016   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.0651   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -2.4639   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -2.0946    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -2.5219   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -1.0624   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -2.1744    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    1.6697    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    2.5061    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.4645   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    1.1780   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.9563   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.6730   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.3505    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    2.3897    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.6373    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    0.6763    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -2.0600    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -2.5633    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -1.8637    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  9 29  1  0
 29  2  1  0
 27  4  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21-Hydroxy-deflazacort	HMDB
21-Deacetyldeflazacort, (11beta,16beta)-isomer, 2'-(14)C-labeled	HMDB
21-Desacetyl-deflazacort	HMDB
21-Hydroxy-DF	HMDB
21-Hydroxydeflazacort	HMDB
21-Deacetyldeflazacort	HMDB

Chemical Formula

C₂₃H₂₉NO₅

Average Molecular Weight

399.487

Monoisotopic Molecular Weight

399.204573038

IUPAC Name

11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one

Traditional Name

11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one

CAS Registry Number

Not Available

SMILES

CC1=NC2(C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC23C)O1)C(=O)CO

InChI Identifier

InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3

InChI Key

KENSGCYKTRNIST-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
20-oxosteroid
Pregnane-skeleton
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
11-hydroxysteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Oxazoline
Imido ester
Ketone
Cyclic ketone
Secondary alcohol
Azacycle
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.13	ALOGPS
logP	1.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.97 m³·mol⁻¹	ChemAxon
Polarizability	42.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	240.087	30932474
DeepCCS	[M+Na]+	215.44	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	194.0	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.4	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
21-Desacetyl Deflazacort,1TMS,isomer #1	CC1=NC2(C(=O)CO)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3470.2	Semi standard non polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #1	CC1=NC2(C(=O)CO)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3290.6	Standard non polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #1	CC1=NC2(C(=O)CO)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	4096.3	Standard polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #2	CC1=NC2(C(=O)CO[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3510.1	Semi standard non polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #2	CC1=NC2(C(=O)CO[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3417.1	Standard non polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #2	CC1=NC2(C(=O)CO[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	4110.9	Standard polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #3	CC1=NC2(C(=CO)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3476.5	Semi standard non polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #3	CC1=NC2(C(=CO)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3311.4	Standard non polar	33892256
21-Desacetyl Deflazacort,1TMS,isomer #3	CC1=NC2(C(=CO)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	4145.0	Standard polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #1	CC1=NC2(C(=O)CO[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3441.1	Semi standard non polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #1	CC1=NC2(C(=O)CO[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3361.0	Standard non polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #1	CC1=NC2(C(=O)CO[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	4097.4	Standard polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #2	CC1=NC2(C(=CO)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3395.1	Semi standard non polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #2	CC1=NC2(C(=CO)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3283.7	Standard non polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #2	CC1=NC2(C(=CO)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	4131.7	Standard polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #3	CC1=NC2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3477.4	Semi standard non polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #3	CC1=NC2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3450.3	Standard non polar	33892256
21-Desacetyl Deflazacort,2TMS,isomer #3	CC1=NC2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	4139.5	Standard polar	33892256
21-Desacetyl Deflazacort,3TMS,isomer #1	CC1=NC2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3354.5	Semi standard non polar	33892256
21-Desacetyl Deflazacort,3TMS,isomer #1	CC1=NC2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	3353.4	Standard non polar	33892256
21-Desacetyl Deflazacort,3TMS,isomer #1	CC1=NC2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC32C)O1	4089.1	Standard polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #1	CC1=NC2(C(=O)CO)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	3704.2	Semi standard non polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #1	CC1=NC2(C(=O)CO)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	3557.4	Standard non polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #1	CC1=NC2(C(=O)CO)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	4248.1	Standard polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #2	CC1=NC2(C(=O)CO[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3764.2	Semi standard non polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #2	CC1=NC2(C(=O)CO[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3667.3	Standard non polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #2	CC1=NC2(C(=O)CO[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	4258.7	Standard polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #3	CC1=NC2(C(=CO)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3720.3	Semi standard non polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #3	CC1=NC2(C(=CO)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3572.7	Standard non polar	33892256
21-Desacetyl Deflazacort,1TBDMS,isomer #3	CC1=NC2(C(=CO)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	4296.0	Standard polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #1	CC1=NC2(C(=O)CO[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	3904.4	Semi standard non polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #1	CC1=NC2(C(=O)CO[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	3855.0	Standard non polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #1	CC1=NC2(C(=O)CO[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	4318.8	Standard polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #2	CC1=NC2(C(=CO)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	3854.1	Semi standard non polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #2	CC1=NC2(C(=CO)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	3782.4	Standard non polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #2	CC1=NC2(C(=CO)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	4357.9	Standard polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #3	CC1=NC2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3960.3	Semi standard non polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #3	CC1=NC2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	3929.9	Standard non polar	33892256
21-Desacetyl Deflazacort,2TBDMS,isomer #3	CC1=NC2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1	4378.3	Standard polar	33892256
21-Desacetyl Deflazacort,3TBDMS,isomer #1	CC1=NC2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	4022.9	Semi standard non polar	33892256
21-Desacetyl Deflazacort,3TBDMS,isomer #1	CC1=NC2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	4033.3	Standard non polar	33892256
21-Desacetyl Deflazacort,3TBDMS,isomer #1	CC1=NC2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC32C)O1	4359.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Desacetyl Deflazacort GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-1595000000-87e5631752a2eb202b98	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Desacetyl Deflazacort GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Desacetyl Deflazacort 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 - 21-Desacetyl Deflazacort 10V, Positive-QTOF	splash10-0udi-0005900000-8511077ff82e8b91a695	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Desacetyl Deflazacort 20V, Positive-QTOF	splash10-0h36-0419100000-2ba9e9f6675946c275a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Desacetyl Deflazacort 40V, Positive-QTOF	splash10-0bt9-0923000000-cc9629f5bd2db36885a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Desacetyl Deflazacort 10V, Negative-QTOF	splash10-0002-0009000000-98a92b243756b3e5f018	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Desacetyl Deflazacort 20V, Negative-QTOF	splash10-0005-0009000000-49deede1004ef510f0e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Desacetyl Deflazacort 40V, Negative-QTOF	splash10-052g-9065000000-b53077d12d4b2f862faf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

547974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

631051

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 21-Desacetyl Deflazacort (HMDB0245604)

MOL for HMDB0245604 (21-Desacetyl Deflazacort)

3D MOL for HMDB0245604 (21-Desacetyl Deflazacort)

3D SDF for HMDB0245604 (21-Desacetyl Deflazacort)

3D-SDF for HMDB0245604 (21-Desacetyl Deflazacort)

PDB for HMDB0245604 (21-Desacetyl Deflazacort)

3D PDB for HMDB0245604 (21-Desacetyl Deflazacort)

SMILES for HMDB0245604 (21-Desacetyl Deflazacort)

INCHI for HMDB0245604 (21-Desacetyl Deflazacort)

Structure for HMDB0245604 (21-Desacetyl Deflazacort)

3D Structure for HMDB0245604 (21-Desacetyl Deflazacort)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra