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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:26:15 UTC

Update Date

2021-09-26 23:17:21 UTC

HMDB ID

HMDB0259664

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-

Description

5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-17-en-16-one 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 5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-17-en-16-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- 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


  Mrv1652309122100262D          

 27 31  0  0  0  0            999 V2000
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.9621    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  2 12  1  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

HMDB0259664
     RDKit          3D
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.9241   -0.0472   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -0.3489   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.6035   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.7205    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -0.5377    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -0.6711    1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    0.7536    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.8252    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    2.1721    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    2.0663    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.9003   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.3282   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.5360   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.6516   -1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.3521    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2612   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.8584   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.7968   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.6285    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.8189    0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.0942    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -0.7189   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    0.2324    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.1135    1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.6674    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.0878   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.9102   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -0.5712   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.4501   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.0216   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.6530   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.5022   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -2.6711    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.7005    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    1.6561    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    2.6268   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.8839    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    2.9943   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.8728    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.0982   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -0.2258    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -2.4832    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.4087   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.3098    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.0697    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.3553   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.9389   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -2.1322    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.0863   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.2566    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -1.2341    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.9737    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.6807   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    2.3146    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    2.1002    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    3.0327   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.1641   -1.8888 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  8  2  1  0
 27 11  1  0
 12  2  1  0
 23 16  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END


  Mrv1652309122100262D          

 27 31  0  0  0  0            999 V2000
    4.0213    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.9621    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  2 12  1  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259664

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(=O)C=C1CCC1C3CCC4(O)C(O)(CO)OCC34CC(O)C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-18-6-4-13(23)8-12(18)2-3-14-15-5-7-20(25)19(15,9-16(24)17(14)18)11-27-21(20,26)10-22/h8,14-17,22,24-26H,2-7,9-11H2,1H3

> <INCHI_KEY>
TZHBCIMMSKGBFX-UHFFFAOYSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.191747041699124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-17-en-16-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.35123863433333247

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.228733045628108

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.227133511674388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8487115120884816

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
97.89859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-17-en-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259664
     RDKit          3D
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.9241   -0.0472   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -0.3489   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.6035   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.7205    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -0.5377    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -0.6711    1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    0.7536    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.8252    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    2.1721    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    2.0663    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.9003   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.3282   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.5360   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.6516   -1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.3521    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2612   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.8584   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.7968   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.6285    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.8189    0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.0942    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -0.7189   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    0.2324    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.1135    1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.6674    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.0878   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.9102   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -0.5712   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.4501   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.0216   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.6530   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.5022   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -2.6711    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.7005    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    1.6561    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    2.6268   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.8839    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    2.9943   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.8728    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.0982   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -0.2258    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -2.4832    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.4087   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.3098    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.0697    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.3553   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.9389   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -2.1322    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.0863   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.2566    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -1.2341    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.9737    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.6807   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    2.3146    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    2.1002    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    3.0327   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.1641   -1.8888 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  8  2  1  0
 27 11  1  0
 12  2  1  0
 23 16  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  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       7.506   0.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.019  -0.100   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.137  -1.278   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.148  -2.818   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.110   0.233   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.936  -2.230   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.579   1.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19   22                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20   26                                             
CONECT   20   19   21   23   25                                             
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0259664
HETATM    1  C1  UNL     1      -2.924  -0.047  -1.855  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.714  -0.349  -0.363  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.437  -1.603  -0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.031  -1.721   1.306  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.904  -0.538   1.489  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.070  -0.671   1.845  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.283   0.754   1.221  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.278   0.825   0.369  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.652   2.172   0.134  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.130   2.066   0.279  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.650   0.900  -0.598  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.249  -0.328  -0.022  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.478  -1.536  -0.386  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.235  -1.652  -1.753  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.892  -1.352   0.287  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.593  -0.261  -0.426  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.352  -0.858  -1.590  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.686  -0.797  -1.324  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.864  -0.629   0.038  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.831  -1.819   0.751  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.174   0.094   0.253  1.00  0.00           C  
HETATM   22  O5  UNL     1       6.181  -0.719  -0.301  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.728   0.232   0.474  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.415   0.114   1.805  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.864   1.667   0.018  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.391   2.088  -0.022  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.804   0.910  -0.817  1.00  0.00           C  
HETATM   28  H1  UNL     1      -3.862  -0.571  -2.212  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.120  -0.450  -2.478  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.134   1.022  -2.043  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.332  -1.653  -0.767  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.852  -2.502  -0.349  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.613  -2.671   1.321  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.263  -1.700   2.105  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.647   1.656   1.720  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.959   2.627  -0.818  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.967   2.884   0.935  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.712   2.994  -0.109  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.948   1.873   1.347  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.157   1.098  -1.587  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.198  -0.226   1.103  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.856  -2.483   0.008  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.773  -2.409  -2.148  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.447  -2.310   0.170  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.731  -1.070   1.337  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.106  -0.355  -2.554  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.084  -1.939  -1.735  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.743  -2.132   0.949  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.128   1.086  -0.229  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.354   0.257   1.349  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.582  -1.234   0.457  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.384   0.974   2.294  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.315   1.681  -0.980  1.00  0.00           H  
HETATM   54  H27 UNL     1       3.364   2.315   0.739  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.050   2.100   1.012  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.304   3.033  -0.567  1.00  0.00           H  
HETATM   57  H30 UNL     1       1.062   1.164  -1.889  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   12
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6    7
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   27   40
CONECT   12   13   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   44   45
CONECT   16   17   23   27
CONECT   17   18   46   47
CONECT   18   19
CONECT   19   20   21   23
CONECT   20   48
CONECT   21   22   49   50
CONECT   22   51
CONECT   23   24   25
CONECT   24   52
CONECT   25   26   53   54
CONECT   26   27   55   56
CONECT   27   57
END

HMDB0259664
     RDKit          3D
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.9241   -0.0472   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -0.3489   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.6035   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.7205    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -0.5377    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -0.6711    1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    0.7536    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.8252    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    2.1721    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    2.0663    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.9003   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.3282   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.5360   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.6516   -1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.3521    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2612   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.8584   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.7968   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.6285    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.8189    0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.0942    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -0.7189   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    0.2324    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.1135    1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.6674    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.0878   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.9102   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -0.5712   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.4501   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.0216   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.6530   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.5022   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -2.6711    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.7005    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    1.6561    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    2.6268   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.8839    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    2.9943   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.8728    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.0982   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -0.2258    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -2.4832    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.4087   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.3098    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.0697    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.3553   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.9389   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -2.1322    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.0863   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.2566    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -1.2341    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.9737    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.6807   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    2.3146    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    2.1002    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    3.0327   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.1641   -1.8888 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  8  2  1  0
 27 11  1  0
 12  2  1  0
 23 16  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.465

Monoisotopic Molecular Weight

378.204238686

IUPAC Name

5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-17-en-16-one

Traditional Name

5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-17-en-16-one

CAS Registry Number

Not Available

SMILES

CC12CCC(=O)C=C1CCC1C3CCC4(O)C(O)(CO)OCC34CC(O)C21

InChI Identifier

InChI=1S/C21H30O6/c1-18-6-4-13(23)8-12(18)2-3-14-15-5-7-20(25)19(15,9-16(24)17(14)18)11-27-21(20,26)10-22/h8,14-17,22,24-26H,2-7,9-11H2,1H3

InChI Key

TZHBCIMMSKGBFX-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

21-hydroxysteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
3-oxosteroid
Cyclohexenone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.41	ALOGPS
logP	0.35	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.9 m³·mol⁻¹	ChemAxon
Polarizability	40.19 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]-	222.159	30932474
DeepCCS	[M+Na]+	197.386	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	189.9	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-	CC12CCC(=O)C=C1CCC1C3CCC4(O)C(O)(CO)OCC34CC(O)C21	3317.2	Standard polar	33892256
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-	CC12CCC(=O)C=C1CCC1C3CCC4(O)C(O)(CO)OCC34CC(O)C21	2939.1	Standard non polar	33892256
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-	CC12CCC(=O)C=C1CCC1C3CCC4(O)C(O)(CO)OCC34CC(O)C21	3538.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC23COC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC13	3355.1	Semi standard non polar	33892256
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC23COC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC13	3374.7	Standard non polar	33892256
Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2C(O[Si](C)(C)C)CC23COC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC13	3599.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uej-2539000000-8aa68f13cd8ff2bd0e5e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- GC-MS (TMS_3_8) - 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

21428952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)- (HMDB0259664)

MOL for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

3D MOL for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

3D SDF for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

3D-SDF for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

PDB for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

3D PDB for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

SMILES for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

INCHI for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

Structure for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

3D Structure for HMDB0259664 (Pregn-4-ene-3,20-dione, 11,17,18,21-tetrahydroxy-, (11beta)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra