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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:42 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003218

Secondary Accession Numbers

HMDB03218

Metabolite Identification

Common Name

Withanolide

Description

Withanolides, which are extracted from Withania somnifera, are employed in the treatment of arthritis and are known to be potent inhibitors of angiogenesis, inflammation and oxidative stress. Withanolides can indeed inhibit the activation of NF-κB and NF-κB-regulated gene expression, which could explain their anti-arthritic actions. W. somnifera root powder has suppressive effect on arthritis by reducing amplification and propagation of the inflammatory response, without causing any gastric damage. (PMID: 17475558 , 3248848 , 17084827 ).

Structure

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

  Mrv0541 02231219402D          

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 32 34  1  0  0  0  0
M  END

HMDB0003218
     RDKit          3D
Withanolide
 72 77  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02231219402D          

 40 45  0  0  1  0            999 V2000
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   29.0976  -11.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1 13  1  0  0  0  0
 20  2  1  1  0  0  0
 24  3  1  1  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  6  0  0  0
 10 21  1  1  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  6  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 38  1  6  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 39  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 27 29  1  0  0  0  0
 27 40  1  1  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003218

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)(O)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)C13O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28?/m0/s1

> <INCHI_KEY>
SASUFNRGCZMRFD-LYOLWDNZSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.5977

> <EXACT_MASS>
470.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.30738402347795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.7813992359999977

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.946276780691107

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.279908259252313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3314299384025157

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
126.8711

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003218
     RDKit          3D
Withanolide
 72 77  0  0  0  0  0  0  0  0999 V2000
   -5.8460    2.1951    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.0785    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    1.0194   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    2.0846   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -0.0735   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -0.1368   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -1.0557   -0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -1.0369    0.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5339   -1.3821    0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5027   -2.8909    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.2402    2.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.6312   -0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6959    0.8498    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    1.1495    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.4395   -0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8591    0.3341    0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6065    1.5905    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.1743    1.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0660   -0.2655    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    0.1244    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.2773    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7885   -0.9153    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082    1.3566   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    1.7407   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    1.1149   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    1.6005   -2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.0923   -0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6973   -1.2586   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.1755   -1.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9369   -1.5256   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.5704   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -0.9716   -0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2855   -1.7270    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    0.0458    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    3.1346    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9013    2.4005    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    1.9088    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    3.0561   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766    2.0786   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    1.9563   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -1.9709    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -3.5170    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -3.1916   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -3.1287   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -2.1134    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.8989   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.2823   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.3446    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    2.2244    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    0.6602    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.8257   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -0.3726    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    2.3041   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.0733    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.8281    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    0.6134    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237   -0.6405   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.8769   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.5477   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -0.8895   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.6130   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -2.1092   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.5043   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.7426   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -2.3526   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -2.6170   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -0.9918   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.5490    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -1.0874    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -2.2226    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.5057    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.3437    2.2925 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
  8 34  1  0
 34  2  1  0
 32 12  1  0
 32 15  1  0
 29 16  1  0
 20 18  1  0
 27 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  1
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  6
 16 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 21 56  1  1
 22 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  6
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      48.941 -30.835   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.582 -31.658   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      56.493 -23.922   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      47.582 -25.391   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      54.503 -20.819   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      53.974 -18.204   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      51.608 -27.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.941 -29.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.275 -26.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.941 -27.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      53.010 -26.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.022 -25.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.275 -30.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.608 -29.295   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      54.544 -24.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.250 -25.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.633 -24.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.524 -27.475   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      55.470 -26.191   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.564 -30.118   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.941 -26.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.564 -26.931   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.034 -23.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      55.033 -23.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.169 -29.327   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.169 -27.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      55.523 -21.973   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      53.573 -22.943   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      57.032 -21.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      57.522 -20.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.993 -19.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      56.502 -19.053   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      59.031 -19.901   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.992 -17.593   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      52.670 -28.379   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      51.337 -26.361   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      53.126 -28.201   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      50.891 -31.131   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      55.762 -24.711   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      54.316 -22.218   0.000  0.00  0.00           H+0
CONECT    1    8   13                                                       
CONECT    2   20                                                            
CONECT    3   24                                                            
CONECT    4   22                                                            
CONECT    5   27   31                                                       
CONECT    6   31                                                            
CONECT    7    9   11   14   35                                             
CONECT    8    1   10   13   20                                             
CONECT    9    7   10   16   36                                             
CONECT   10    8    9   21   22                                             
CONECT   11    7   12   18   37                                             
CONECT   12   11   15   17   23                                             
CONECT   13    1    8   14   38                                             
CONECT   14    7   13                                                       
CONECT   15   12   19   24   39                                             
CONECT   16    9   17                                                       
CONECT   17   12   16                                                       
CONECT   18   11   19                                                       
CONECT   19   15   18                                                       
CONECT   20    2    8   25                                                  
CONECT   21   10                                                            
CONECT   22    4   10   26                                                  
CONECT   23   12                                                            
CONECT   24    3   15   27   28                                             
CONECT   25   20   26                                                       
CONECT   26   22   25                                                       
CONECT   27    5   24   29   40                                             
CONECT   28   24                                                            
CONECT   29   27   30                                                       
CONECT   30   29   32   33                                                  
CONECT   31    5    6   32                                                  
CONECT   32   30   31   34                                                  
CONECT   33   30                                                            
CONECT   34   32                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   27                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0003218
HETATM    1  C1  UNL     1      -5.846   2.195   1.666  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.352   1.078   0.807  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.639   1.019  -0.472  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.475   2.085  -1.095  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.150  -0.073  -1.288  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.427  -0.137  -2.541  1.00  0.00           O  
HETATM    7  O2  UNL     1      -4.385  -1.056  -0.732  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.019  -1.037   0.608  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.534  -1.382   0.800  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.503  -2.891   0.428  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.303  -1.240   2.158  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.624  -0.631  -0.103  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.696   0.850   0.003  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.465   1.149   0.888  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.466   0.439  -0.020  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.859   0.334   0.275  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.606   1.590   0.637  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.939   1.174   1.164  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.066  -0.265   1.519  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.626   0.124   0.329  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.106   0.277   0.259  1.00  0.00           C  
HETATM   22  O5  UNL     1       6.789  -0.915   0.040  1.00  0.00           O  
HETATM   23  C18 UNL     1       6.508   1.357  -0.658  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.694   1.741  -1.629  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.391   1.115  -1.818  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.606   1.601  -2.683  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.979  -0.092  -0.999  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.697  -1.259  -1.664  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.523  -0.176  -1.021  1.00  0.00           C  
HETATM   30  C24 UNL     1       1.937  -1.526  -1.303  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.435  -1.570  -1.249  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.175  -0.972  -0.021  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.286  -1.727   1.171  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.523   0.046   1.478  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.293   3.135   1.468  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.901   2.401   1.331  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.881   1.909   2.721  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.969   3.056  -0.855  1.00  0.00           H  
HETATM   39  H5  UNL     1      -7.477   2.079  -0.638  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.497   1.956  -2.184  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.595  -1.971   1.010  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.495  -3.517   1.349  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.482  -3.192  -0.057  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.761  -3.129  -0.317  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.425  -2.113   2.615  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.950  -0.899  -1.153  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.415   1.282  -1.013  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.573   1.345   0.311  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.286   2.224   0.972  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.652   0.660   1.851  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.307   0.826  -1.053  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.073  -0.373   1.110  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.664   2.304  -0.193  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.041   2.073   1.476  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.527   1.828   1.828  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.440   0.613   1.287  1.00  0.00           H  
HETATM   57  H23 UNL     1       7.724  -0.641  -0.223  1.00  0.00           H  
HETATM   58  H24 UNL     1       7.454   1.877  -0.594  1.00  0.00           H  
HETATM   59  H25 UNL     1       5.989   2.548  -2.319  1.00  0.00           H  
HETATM   60  H26 UNL     1       5.704  -0.890  -2.025  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.192  -1.613  -2.574  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.839  -2.109  -0.973  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.083   0.504  -1.814  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.171  -1.743  -2.390  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.427  -2.353  -0.753  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.170  -2.617  -1.462  1.00  0.00           H  
HETATM   67  H33 UNL     1       0.034  -0.992  -2.129  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.342  -2.549   1.483  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.443  -1.087   2.071  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.273  -2.223   0.918  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.725   0.506   2.144  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.236  -0.344   2.293  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4    5
CONECT    4   38   39   40
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   34   41
CONECT    9   10   11   12
CONECT   10   42   43   44
CONECT   11   45
CONECT   12   13   32   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   32   51
CONECT   16   17   29   52
CONECT   17   18   53   54
CONECT   18   19   20   55
CONECT   19   20
CONECT   20   21   27
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   24   58
CONECT   24   25   59
CONECT   25   26   26   27
CONECT   27   28   29
CONECT   28   60   61   62
CONECT   29   30   63
CONECT   30   31   64   65
CONECT   31   32   66   67
CONECT   32   33
CONECT   33   68   69   70
CONECT   34   71   72
END

HMDB0003218
     RDKit          3D
Withanolide
 72 77  0  0  0  0  0  0  0  0999 V2000
   -5.8460    2.1951    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.0785    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    1.0194   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    2.0846   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -0.0735   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -0.1368   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -1.0557   -0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -1.0369    0.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5339   -1.3821    0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5027   -2.8909    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.2402    2.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.6312   -0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6959    0.8498    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    1.1495    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.4395   -0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8591    0.3341    0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6065    1.5905    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.1743    1.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0660   -0.2655    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    0.1244    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.2773    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7885   -0.9153    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082    1.3566   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    1.7407   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    1.1149   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    1.6005   -2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.0923   -0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6973   -1.2586   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.1755   -1.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9369   -1.5256   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.5704   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -0.9716   -0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2855   -1.7270    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    0.0458    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    3.1346    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9013    2.4005    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    1.9088    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    3.0561   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766    2.0786   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    1.9563   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -1.9709    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -3.5170    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -3.1916   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -3.1287   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -2.1134    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.8989   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.2823   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.3446    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    2.2244    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    0.6602    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.8257   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -0.3726    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    2.3041   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.0733    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    1.8281    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    0.6134    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237   -0.6405   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.8769   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.5477   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -0.8895   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.6130   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -2.1092   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.5043   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.7426   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -2.3526   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -2.6170   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -0.9918   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.5490    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -1.0874    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -2.2226    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.5057    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.3437    2.2925 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
  8 34  1  0
 34  2  1  0
 32 12  1  0
 32 15  1  0
 29 16  1  0
 20 18  1  0
 27 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  1
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  6
 16 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 21 56  1  1
 22 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  6
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-Oic acid delta-lactone	MeSH
Dihydrowithanolide D	MeSH
Withanolide D	MeSH
(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-Oate	HMDB
(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-Oic acid	HMDB
(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-Oic acid delta-lactone	HMDB
5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-Oate	HMDB
5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-Oic acid	HMDB

Chemical Formula

C₂₈H₃₈O₆

Average Molecular Weight

470.5977

Monoisotopic Molecular Weight

470.266838948

IUPAC Name

(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

Traditional Name

(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

CAS Registry Number

30655-48-2

SMILES

[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)(O)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)C13O2

InChI Identifier

InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28?/m0/s1

InChI Key

SASUFNRGCZMRFD-LYOLWDNZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
5,6-epoxysteroid
Dihydropyranone
Oxepane
Cyclohexenone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003218)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0003218)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003218)

Source

Exogenous

Exogenous (HMDB: HMDB0003218)

Food

Food (HMDB: HMDB0003218)

Endogenous

Plant

Plant (HMDB: HMDB0003218)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003218)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003218)

Lipid metabolism pathway (HMDB: HMDB0003218)

Cellular process

Cell signaling (HMDB: HMDB0003218)

Biochemical process

Lipid transport (HMDB: HMDB0003218)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0003218)

Molecular messenger

Hormone (HMDB: HMDB0003218)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003218)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	2.7	ALOGPS
logP	3.78	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.87 m³·mol⁻¹	ChemAxon
Polarizability	52.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	236.983	30932474
DeepCCS	[M+Na]+	211.665	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	216.8	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	220.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Withanolide	[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)(O)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)C13O2	4096.9	Standard polar	33892256
Withanolide	[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)(O)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)C13O2	3472.0	Standard non polar	33892256
Withanolide	[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)(O)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@H](O)C13O2	4041.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Withanolide,1TMS,isomer #1	CC1=C(C)C(=O)O[C@@H]([C@](C)(O[Si](C)(C)C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	3821.6	Semi standard non polar	33892256
Withanolide,1TMS,isomer #2	CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC56[C@@H](O[Si](C)(C)C)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	3792.6	Semi standard non polar	33892256
Withanolide,2TMS,isomer #1	CC1=C(C)C(=O)O[C@@H]([C@](C)(O[Si](C)(C)C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC56[C@@H](O[Si](C)(C)C)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	3758.5	Semi standard non polar	33892256
Withanolide,1TBDMS,isomer #1	CC1=C(C)C(=O)O[C@@H]([C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	4037.4	Semi standard non polar	33892256
Withanolide,1TBDMS,isomer #2	CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC56[C@@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	3998.0	Semi standard non polar	33892256
Withanolide,2TBDMS,isomer #1	CC1=C(C)C(=O)O[C@@H]([C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5OC56[C@@H](O[Si](C)(C)C(C)(C)C)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	4213.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Withanolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-1001-2139300000-7e60985d09b64f878a12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Withanolide GC-MS (2 TMS) - 70eV, Positive	splash10-0fdt-6019352000-44dbe9f9faffca66370e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Withanolide 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 - Withanolide 10V, Positive-QTOF	splash10-00di-0002900000-1f52202c63cf953f9078	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 20V, Positive-QTOF	splash10-0udi-9026800000-7b1e1aaed10af48e838a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 40V, Positive-QTOF	splash10-0v00-5194100000-075f5c9753e4896a1d30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 10V, Negative-QTOF	splash10-014i-0001900000-876c22194e6f1a97bbd8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 20V, Negative-QTOF	splash10-0uxr-2728900000-64910a535ac954980abd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 40V, Negative-QTOF	splash10-014i-9202000000-1a1334a54e34414dde7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 10V, Negative-QTOF	splash10-014i-0000900000-825df051d2576a60db7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 20V, Negative-QTOF	splash10-014i-1003900000-d0175cc6da223a727be9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 40V, Negative-QTOF	splash10-015c-9303400000-c136a80072fdee60bade	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 10V, Positive-QTOF	splash10-00di-0003900000-0cf474e82baf6ca1efc0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 20V, Positive-QTOF	splash10-004i-5259600000-e46a909d3428f66c1393	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Withanolide 40V, Positive-QTOF	splash10-11ca-5196300000-3af868c3b54465fd160a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023125

KNApSAcK ID

Not Available

Chemspider ID

59651452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Withanolide

METLIN ID

Not Available

PubChem Compound

53477765

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

Khanna D, Sethi G, Ahn KS, Pandey MK, Kunnumakkara AB, Sung B, Aggarwal A, Aggarwal BB: Natural products as a gold mine for arthritis treatment. Curr Opin Pharmacol. 2007 Jun;7(3):344-51. Epub 2007 May 1. [PubMed:17475558 ]
Begum VH, Sadique J: Long term effect of herbal drug Withania somnifera on adjuvant induced arthritis in rats. Indian J Exp Biol. 1988 Nov;26(11):877-82. [PubMed:3248848 ]
Rasool M, Varalakshmi P: Suppressive effect of Withania somnifera root powder on experimental gouty arthritis: An in vivo and in vitro study. Chem Biol Interact. 2006 Dec 15;164(3):174-80. Epub 2006 Nov 7. [PubMed:17084827 ]

Showing metabocard for Withanolide (HMDB0003218)

MOL for HMDB0003218 (Withanolide)

3D MOL for HMDB0003218 (Withanolide)

3D SDF for HMDB0003218 (Withanolide)

3D-SDF for HMDB0003218 (Withanolide)

PDB for HMDB0003218 (Withanolide)

3D PDB for HMDB0003218 (Withanolide)

SMILES for HMDB0003218 (Withanolide)

INCHI for HMDB0003218 (Withanolide)

Structure for HMDB0003218 (Withanolide)

3D Structure for HMDB0003218 (Withanolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra