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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:32 UTC

Update Date

2022-03-07 02:52:56 UTC

HMDB ID

HMDB0031355

Secondary Accession Numbers

HMDB31355

Metabolite Identification

Common Name

28-Hydroxywithanolide E

Description

28-Hydroxywithanolide E 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. 28-Hydroxywithanolide E is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241211542D          

 36 41  0  0  0  0            999 V2000
    1.5178    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    0.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147    3.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  7 34  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
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 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  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
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 18 29  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 36  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0031355
     RDKit          3D
28-Hydroxywithanolide E
 74 79  0  0  0  0  0  0  0  0999 V2000
    6.9169    1.5887   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    1.0850   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.0811    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9370   -2.0887   -0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -0.5752    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.1093    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.6799    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.1684    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -2.0706    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.1944    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.1881    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.4594   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0544   -0.7732   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.0473   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.1596   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.5406   -1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    1.6629   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    2.3602   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.4959   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5182    1.8586   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    2.9809   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 72  1  0
 33 73  1  0
 33 74  1  0
M  END


  Mrv0541 02241211542D          

 36 41  0  0  0  0            999 V2000
    1.5178    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  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  1  0  0  0  0
 18 29  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 36  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031355

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3

> <INCHI_KEY>
SGTFNLMVIRZWTA-UHFFFAOYSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.5965

> <EXACT_MASS>
502.256668192

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53837676732462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.412839616333332

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.75983697402318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.710153103904425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.765308510922389

> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002

> <JCHEM_REFRACTIVITY>
130.1865

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031355
     RDKit          3D
28-Hydroxywithanolide E
 74 79  0  0  0  0  0  0  0  0999 V2000
    6.9169    1.5887   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    1.0850   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.0811    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -0.8557   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370   -2.0887   -0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -0.5752    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.1093    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.6799    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.1684    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -2.0706    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.1944    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.1881    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.4594   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.2397   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -0.7732   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.0473   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.1596   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.5406   -1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    1.6629   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    2.3602   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.4959   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916    2.0731   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968    1.8507    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449    0.8779    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -0.0489    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -0.9773    2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    0.0991    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -0.7578   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -0.4578    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.3863    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -0.0383    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.7999    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -2.2378    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.3114    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    1.8586   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    2.9809   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    1.7541   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    0.9138   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    2.6063   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490   -0.2766   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -1.0335    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820   -2.6863   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -0.1536    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.6859    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.4885   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.1594    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.9252    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    0.7428    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -2.2569   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    1.6797   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -1.4957   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.3066   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.6704   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    0.8776   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.0994   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.1206   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.2684   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.0156   -2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    2.3695   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    3.1696   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    1.6619   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696    2.5299    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    0.7548    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -0.1810   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -1.6577   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -1.1447   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.5481   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -1.3649    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    0.3889    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    1.0414    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -0.4049    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -2.9077    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -2.5901    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -2.3390    1.9162 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 32 11  1  0
 32 15  1  0
 29 17  1  0
 21 19  1  0
 27 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.833   3.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.150   3.847   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.502   3.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.523   1.560   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.204   0.767   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.859   1.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.263  -0.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.169  -1.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.263  -2.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.203  -2.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.535  -3.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.535  -4.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.869  -5.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.201  -4.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.536  -5.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.870  -4.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.870  -3.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.536  -2.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.201  -3.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.869  -2.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.869  -0.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.535  -0.018   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.203  -0.788   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.041   0.742   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.121   5.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.816   3.893   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.201  -1.560   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.870   0.813   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.536  -0.788   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.041  -3.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.263   1.227   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.226   1.625   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.263   2.767   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.751   0.085   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.201  -6.180   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.441   6.180   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   31                                                  
CONECT    7    8   23   31   34                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23   30                                             
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15   19   35                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   14   18   20   27                                             
CONECT   20   11   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    7   10   22   24                                             
CONECT   24   23                                                            
CONECT   25    2   36                                                       
CONECT   26    3                                                            
CONECT   27   19                                                            
CONECT   28    4                                                            
CONECT   29   18                                                            
CONECT   30   10                                                            
CONECT   31    6    7   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    7                                                            
CONECT   35   13   14                                                       
CONECT   36   25                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0031355
HETATM    1  C1  UNL     1       6.917   1.589  -1.361  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.750   1.085  -0.574  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.852  -0.081   0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.119  -0.856  -0.094  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.937  -2.089  -0.671  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.712  -0.575   0.842  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.435  -0.109   0.202  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.189  -0.680   0.866  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.133  -0.168   2.273  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.346  -2.071   0.778  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.001  -0.194   0.094  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.922   1.188   0.250  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.268  -0.459  -1.383  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.123  -0.240  -1.943  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.054  -0.773  -0.911  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.523  -2.047  -1.231  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.200   0.160  -0.750  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.929   0.541  -1.981  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.899   1.663  -1.638  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.555   2.360  -0.360  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.608   1.496  -0.369  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.992   2.073  -0.263  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.597   1.851   1.071  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.245   0.878   1.876  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.212  -0.049   1.472  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.874  -0.977   2.233  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.555   0.099   0.162  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.382  -0.758  -0.812  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.165  -0.458   0.233  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.511  -0.386   1.573  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.037  -0.038   1.502  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.298  -0.800   0.423  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.233  -2.238   0.875  1.00  0.00           C  
HETATM   34  O7  UNL     1       3.442   1.311   0.222  1.00  0.00           O  
HETATM   35  C28 UNL     1       4.518   1.859  -0.507  1.00  0.00           C  
HETATM   36  O8  UNL     1       4.404   2.981  -1.076  1.00  0.00           O  
HETATM   37  H1  UNL     1       7.806   1.754  -0.726  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.208   0.914  -2.181  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.670   2.606  -1.777  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.849  -0.277  -0.664  1.00  0.00           H  
HETATM   41  H5  UNL     1       7.579  -1.034   0.914  1.00  0.00           H  
HETATM   42  H6  UNL     1       7.682  -2.686  -0.438  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.884  -0.154   1.863  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.732  -1.686   0.854  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.498  -0.489  -0.866  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.098   0.159   2.695  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.739  -0.925   2.991  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.489   0.743   2.264  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.732  -2.257  -0.114  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.952   1.680  -0.600  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.550  -1.496  -1.591  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.912   0.307  -1.846  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.216  -0.670  -2.936  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.253   0.878  -2.049  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.623  -2.099  -2.201  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.827   1.121  -0.286  1.00  0.00           H  
HETATM   57  H21 UNL     1      -3.449  -0.268  -2.500  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.181   1.016  -2.682  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.192   2.369  -2.422  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.929   3.170  -0.422  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.599   1.662  -1.091  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.370   2.530   1.392  1.00  0.00           H  
HETATM   63  H27 UNL     1      -6.726   0.755   2.860  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.702  -0.181  -1.701  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.791  -1.658  -1.082  1.00  0.00           H  
HETATM   66  H30 UNL     1      -6.308  -1.145  -0.341  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.232  -1.548  -0.056  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.587  -1.365   2.093  1.00  0.00           H  
HETATM   69  H33 UNL     1      -2.991   0.389   2.170  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.841   1.041   1.493  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.599  -0.405   2.478  1.00  0.00           H  
HETATM   72  H36 UNL     1       0.257  -2.908   0.156  1.00  0.00           H  
HETATM   73  H37 UNL     1      -1.306  -2.590   0.923  1.00  0.00           H  
HETATM   74  H38 UNL     1       0.132  -2.339   1.916  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   35
CONECT    3    4    6
CONECT    4    5   40   41
CONECT    5   42
CONECT    6    7   43   44
CONECT    7    8   34   45
CONECT    8    9   10   11
CONECT    9   46   47   48
CONECT   10   49
CONECT   11   12   13   32
CONECT   12   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   17   32
CONECT   16   55
CONECT   17   18   29   56
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   21
CONECT   21   22   27
CONECT   22   23   60   61
CONECT   23   24   24   62
CONECT   24   25   63
CONECT   25   26   26   27
CONECT   27   28   29
CONECT   28   64   65   66
CONECT   29   30   67
CONECT   30   31   68   69
CONECT   31   32   70   71
CONECT   32   33
CONECT   33   72   73   74
CONECT   34   35
CONECT   35   36   36
END

HMDB0031355
     RDKit          3D
28-Hydroxywithanolide E
 74 79  0  0  0  0  0  0  0  0999 V2000
    6.9169    1.5887   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    1.0850   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.0811    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -0.8557   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370   -2.0887   -0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -0.5752    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.1093    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.6799    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.1684    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -2.0706    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.1944    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.1881    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.4594   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.2397   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -0.7732   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.0473   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.1596   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.5406   -1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    1.6629   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    2.3602   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.4959   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916    2.0731   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968    1.8507    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449    0.8779    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -0.0489    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -0.9773    2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    0.0991    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -0.7578   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -0.4578    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.3863    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -0.0383    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.7999    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -2.2378    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.3114    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    1.8586   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    2.9809   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    1.7541   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    0.9138   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    2.6063   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490   -0.2766   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -1.0335    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820   -2.6863   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -0.1536    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.6859    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.4885   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.1594    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.9252    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    0.7428    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -2.2569   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    1.6797   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -1.4957   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.3066   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.6704   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    0.8776   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.0994   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.1206   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.2684   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.0156   -2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    2.3695   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    3.1696   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    1.6619   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696    2.5299    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    0.7548    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023   -0.1810   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -1.6577   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -1.1447   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.5481   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -1.3649    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    0.3889    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    1.0414    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -0.4049    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -2.9077    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -2.5901    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -2.3390    1.9162 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  2  0
 35  2  1  0
 32 11  1  0
 32 15  1  0
 29 17  1  0
 21 19  1  0
 27 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₈

Average Molecular Weight

502.5965

Monoisotopic Molecular Weight

502.256668192

IUPAC Name

12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

Traditional Name

12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

CAS Registry Number

188346-67-0

SMILES

CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3

InChI Key

SGTFNLMVIRZWTA-UHFFFAOYSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031355)
Cell membrane (HMDB: HMDB0031355)

Biofluid or Excreta

Urine (HMDB: HMDB0031355)

Tissue substructure

Hepatic tissue (HMDB: HMDB0031355)

Cellular substructure

Extracellular (HMDB: HMDB0031355)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031355)

Source

Endogenous

Endogenous (HMDB: HMDB0031355)

Plant

Plant (HMDB: HMDB0031355)

Animal

Animal (HMDB: HMDB0031355)

Exogenous

Food

Food (HMDB: HMDB0031355)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031355)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031355)

Cellular process

Cell signaling (HMDB: HMDB0031355)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031355)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031355)

Molecular messenger

Signaling molecule (HMDB: HMDB0031355)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031355)

Emulsifier (HMDB: HMDB0031355)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	130.19 m³·mol⁻¹	ChemAxon
Polarizability	53.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	214.016	31661259
DarkChem	[M-H]-	207.055	31661259
DeepCCS	[M-2H]-	252.859	30932474
DeepCCS	[M+Na]+	228.284	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.3	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	220.4	32859911
AllCCS	[M+Na-2H]-	222.3	32859911
AllCCS	[M+HCOO]-	224.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxywithanolide E	CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C	3742.5	Standard polar	33892256
28-Hydroxywithanolide E	CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C	3785.2	Standard non polar	33892256
28-Hydroxywithanolide E	CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C	4438.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxywithanolide E,1TMS,isomer #1	CC1=C(CO[Si](C)(C)C)CC(C(C)(O)C2(O)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4250.4	Semi standard non polar	33892256
28-Hydroxywithanolide E,1TMS,isomer #2	CC1=C(CO)CC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4250.3	Semi standard non polar	33892256
28-Hydroxywithanolide E,1TMS,isomer #3	CC1=C(CO)CC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4265.4	Semi standard non polar	33892256
28-Hydroxywithanolide E,1TMS,isomer #4	CC1=C(CO)CC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4274.6	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TMS,isomer #1	CC1=C(CO[Si](C)(C)C)CC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4199.7	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TMS,isomer #2	CC1=C(CO[Si](C)(C)C)CC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4209.9	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TMS,isomer #3	CC1=C(CO[Si](C)(C)C)CC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4214.5	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TMS,isomer #4	CC1=C(CO)CC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4220.8	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TMS,isomer #5	CC1=C(CO)CC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4224.7	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TMS,isomer #6	CC1=C(CO)CC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4239.8	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TMS,isomer #1	CC1=C(CO[Si](C)(C)C)CC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4140.4	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TMS,isomer #2	CC1=C(CO[Si](C)(C)C)CC(C(C)(O[Si](C)(C)C)C2(O)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4132.6	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TMS,isomer #3	CC1=C(CO[Si](C)(C)C)CC(C(C)(O)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4143.0	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TMS,isomer #4	CC1=C(CO)CC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4180.6	Semi standard non polar	33892256
28-Hydroxywithanolide E,4TMS,isomer #1	CC1=C(CO[Si](C)(C)C)CC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CCC3(O[Si](C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4065.8	Semi standard non polar	33892256
28-Hydroxywithanolide E,1TBDMS,isomer #1	CC1=C(CO[Si](C)(C)C(C)(C)C)CC(C(C)(O)C2(O)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4485.0	Semi standard non polar	33892256
28-Hydroxywithanolide E,1TBDMS,isomer #2	CC1=C(CO)CC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4474.9	Semi standard non polar	33892256
28-Hydroxywithanolide E,1TBDMS,isomer #3	CC1=C(CO)CC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4485.2	Semi standard non polar	33892256
28-Hydroxywithanolide E,1TBDMS,isomer #4	CC1=C(CO)CC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4492.0	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TBDMS,isomer #1	CC1=C(CO[Si](C)(C)C(C)(C)C)CC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4665.4	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TBDMS,isomer #2	CC1=C(CO[Si](C)(C)C(C)(C)C)CC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4669.2	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TBDMS,isomer #3	CC1=C(CO[Si](C)(C)C(C)(C)C)CC(C(C)(O)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4671.5	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TBDMS,isomer #4	CC1=C(CO)CC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4679.9	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TBDMS,isomer #5	CC1=C(CO)CC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4686.7	Semi standard non polar	33892256
28-Hydroxywithanolide E,2TBDMS,isomer #6	CC1=C(CO)CC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4679.3	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TBDMS,isomer #1	CC1=C(CO[Si](C)(C)C(C)(C)C)CC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CCC3(O)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4822.0	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TBDMS,isomer #2	CC1=C(CO[Si](C)(C)C(C)(C)C)CC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CCC3(O[Si](C)(C)C(C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4804.1	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TBDMS,isomer #3	CC1=C(CO[Si](C)(C)C(C)(C)C)CC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4797.6	Semi standard non polar	33892256
28-Hydroxywithanolide E,3TBDMS,isomer #4	CC1=C(CO)CC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C4CC5OC56CC=CC(=O)C6(C)C4CCC32C)OC1=O	4854.6	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 - 28-Hydroxywithanolide E GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-2659300000-5f8f35d4bd87515ee813	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxywithanolide E GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-1459307000-3cadc9336d64709e6d26	2017-10-06	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 - 28-Hydroxywithanolide E 10V, Positive-QTOF	splash10-000i-0001920000-c526a246309b3effef15	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 20V, Positive-QTOF	splash10-014r-3122900000-532b2fc3c497f97d24a9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 40V, Positive-QTOF	splash10-0f6x-9171100000-9a65f17d109f1a4617de	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 10V, Negative-QTOF	splash10-0udi-0103960000-dc83de027adb027cee2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 20V, Negative-QTOF	splash10-014i-0924300000-cba0c3254a78babad889	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 40V, Negative-QTOF	splash10-0300-9304000000-56286d226c76b94ec3ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 10V, Negative-QTOF	splash10-0udi-0006590000-dfca61cc6af8c932b0be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 20V, Negative-QTOF	splash10-01ox-0019010000-2ec73fc120c6209bd3fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 40V, Negative-QTOF	splash10-001i-9601000000-6841dc5ca1c0a60bffcb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 10V, Positive-QTOF	splash10-00kr-0001910000-3944e21bd69f6b072549	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 20V, Positive-QTOF	splash10-00g3-0829300000-bc1f42519c180c28755c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxywithanolide E 40V, Positive-QTOF	splash10-0udi-2935000000-a34c798e684822060f05	2021-09-24	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

FDB003422

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751155

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 28-Hydroxywithanolide E (HMDB0031355)

MOL for HMDB0031355 (28-Hydroxywithanolide E)

3D MOL for HMDB0031355 (28-Hydroxywithanolide E)

3D SDF for HMDB0031355 (28-Hydroxywithanolide E)

3D-SDF for HMDB0031355 (28-Hydroxywithanolide E)

PDB for HMDB0031355 (28-Hydroxywithanolide E)

3D PDB for HMDB0031355 (28-Hydroxywithanolide E)

SMILES for HMDB0031355 (28-Hydroxywithanolide E)

INCHI for HMDB0031355 (28-Hydroxywithanolide E)

Structure for HMDB0031355 (28-Hydroxywithanolide E)

3D Structure for HMDB0031355 (28-Hydroxywithanolide E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra