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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:12:32 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035256

Secondary Accession Numbers

HMDB35256

Metabolite Identification

Common Name

24-Hydroxyglabrolide

Description

24-Hydroxyglabrolide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 24-Hydroxyglabrolide.

Structure

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


  Mrv0541 02241211032D          

 35 40  0  0  0  0            999 V2000
   -1.0718   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3 23  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
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  6 30  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0035256
     RDKit          3D
24-Hydroxyglabrolide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -6.2014    0.1920   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -0.2198   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 73  1  0
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 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
M  END


  Mrv0541 02241211032D          

 35 40  0  0  0  0            999 V2000
   -1.0718   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035256

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC34C)C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-25-14-18-17-13-19(32)23-27(3)9-8-21(33)28(4,16-31)20(27)7-10-30(23,6)29(17,5)12-11-26(18,2)22(15-25)35-24(25)34/h13,18,20-23,31,33H,7-12,14-16H2,1-6H3

> <INCHI_KEY>
NZAZEJAWWUVNNZ-UHFFFAOYSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.6674

> <EXACT_MASS>
484.318874518

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.40051374201887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-16,22-dione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.184216937333334

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.269226539671177

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485715738678316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854502911899646

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
134.06649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-16,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035256
     RDKit          3D
24-Hydroxyglabrolide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -6.2014    0.1920   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -0.2198   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394   -0.3819    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.1316    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -1.9562   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -1.5748   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -2.2101   -2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.0427    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.7818    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -0.7805    1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.0026    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.8764    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.2972    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.4477   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -0.2208   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.6169   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.9573   -2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.5387   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.9468   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.8006    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.8147   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -2.4155   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -1.4002   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -1.8262    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -0.0009   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.7857   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    0.6094    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -0.0618    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.2055   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.8623    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    1.4414    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    0.8677    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    1.8058   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    0.8017   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    0.8407   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -0.6809   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    0.8338   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    0.7713   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.5908    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6293   -1.0239    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -1.6656    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.9723    3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824    0.3530    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    1.7924    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.7231    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.0992    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.7155    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.5799    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    2.6922    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.3124    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.9798    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.4879   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.3013    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -1.7190    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.8451    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -1.4046    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.2647   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -2.6411   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -3.1452   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -3.0480   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -1.4565   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -2.6124    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.8268   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    1.8255   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    0.2550   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577    1.6961    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    0.4216   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    0.6013    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.9745   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.6958    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    0.1870    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.3403    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.5537    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.2051   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    2.6925   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    1.2659   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.8611    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.8227   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.8112   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
  6  2  1  0
 34  8  1  0
 35  2  1  0
 32 12  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  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      -2.001  -3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.669  -3.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.666  -3.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.333   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.333   3.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.668   3.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.658   5.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.002   3.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.002   1.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   0.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001  -1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.335  -0.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.668  -1.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.668  -3.079   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.002  -3.849   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.345  -5.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.335  -3.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.324  -5.029   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.798  -6.477   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.001  -2.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.666  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.669  -0.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.669   0.771   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.001   1.541   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.001  -0.769   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.333  -1.539   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.668  -0.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.668   0.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.002   0.001   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.203   6.477   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.677   5.030   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.160   4.763   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.771  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2   13   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2   23                                                       
CONECT    4    5   25                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   33                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   30   34                                                  
CONECT   12   13                                                            
CONECT   13    1   12   14   24                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    1   16   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    3   22   24   27                                             
CONECT   24   13   23   25                                                  
CONECT   25    4   24   26                                                  
CONECT   26   25                                                            
CONECT   27    5   23   28   35                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30    6   11   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    8   32   34                                                  
CONECT   34   11   33                                                       
CONECT   35   27                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

COMPND    HMDB0035256
HETATM    1  C1  UNL     1      -6.201   0.192  -2.191  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.130  -0.220  -1.233  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.739  -0.382   0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.562  -1.132   0.805  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.061  -1.956  -0.233  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.612  -1.575  -1.448  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.679  -2.210  -2.525  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.554  -0.043   1.183  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.252   0.782   2.245  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.423  -0.781   1.831  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.148   0.003   2.019  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.819   0.876   0.869  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.143   2.297   1.305  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.737   0.448  -0.251  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.326  -0.221  -1.305  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.079  -0.617  -1.479  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.503  -0.957  -2.567  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.849  -0.539  -0.188  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.255  -0.947  -0.261  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.543  -1.801   0.991  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.650  -1.815  -1.421  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.990  -2.415  -1.054  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.068  -1.400  -0.846  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.996  -1.826   0.141  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.605  -0.001  -0.600  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.934   0.786  -1.898  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.634   0.609   0.375  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.717  -0.062   1.561  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.216   0.205  -0.221  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.958   0.862   1.134  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.580   1.441   1.206  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.552   0.868   0.289  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.461   1.806  -0.936  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.158   0.802  -0.001  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.058   0.841  -1.155  1.00  0.00           C  
HETATM   36  H1  UNL     1      -6.752  -0.681  -2.563  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.955   0.834  -1.664  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.805   0.771  -3.041  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.897   0.591   0.651  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.629  -1.024   0.119  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.840  -1.666   1.707  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.605   0.972   3.124  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.182   0.353   2.608  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.513   1.792   1.820  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.274  -1.723   1.275  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.807  -1.099   2.846  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.351  -0.715   2.301  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.317   0.580   2.964  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.207   2.692   1.753  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.845   2.312   2.194  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.443   2.980   0.530  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.013  -0.488  -2.071  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.299  -1.301   0.442  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.555  -1.719   1.354  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.173  -2.845   0.840  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.888  -1.405   1.825  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.805  -1.265  -2.365  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.924  -2.641  -1.489  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.224  -3.145  -1.886  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.946  -3.048  -0.142  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.707  -1.457  -1.783  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.671  -2.612   0.614  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.975   0.827  -2.464  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.201   1.825  -1.669  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.660   0.255  -2.509  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.558   1.696   0.430  1.00  0.00           H  
HETATM   67  H32 UNL     1       6.618   0.422  -0.156  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.899   0.601   2.280  1.00  0.00           H  
HETATM   69  H34 UNL     1       2.781   0.974  -0.929  1.00  0.00           H  
HETATM   70  H35 UNL     1       3.685   1.696   1.210  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.156   0.187   1.973  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.218   1.340   2.248  1.00  0.00           H  
HETATM   73  H38 UNL     1       1.625   2.554   1.007  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.561   2.205  -1.097  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.113   2.693  -0.807  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.648   1.266  -1.891  1.00  0.00           H  
HETATM   77  H42 UNL     1      -3.125   1.861   0.403  1.00  0.00           H  
HETATM   78  H43 UNL     1      -3.545   0.823  -2.160  1.00  0.00           H  
HETATM   79  H44 UNL     1      -4.648   1.811  -1.228  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    6   35
CONECT    3    4   39   40
CONECT    4    5    8   41
CONECT    5    6
CONECT    6    7    7
CONECT    8    9   10   34
CONECT    9   42   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   32
CONECT   13   49   50   51
CONECT   14   15   15   34
CONECT   15   16   52
CONECT   16   17   17   18
CONECT   18   19   32   53
CONECT   19   20   21   29
CONECT   20   54   55   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   25   61
CONECT   24   62
CONECT   25   26   27   29
CONECT   26   63   64   65
CONECT   27   28   66   67
CONECT   28   68
CONECT   29   30   69
CONECT   30   31   70   71
CONECT   31   32   72   73
CONECT   32   33
CONECT   33   74   75   76
CONECT   34   35   77
CONECT   35   78   79
END

HMDB0035256
     RDKit          3D
24-Hydroxyglabrolide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -6.2014    0.1920   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -0.2198   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394   -0.3819    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.1316    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -1.9562   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -1.5748   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -2.2101   -2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.0427    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.7818    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -0.7805    1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.0026    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.8764    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.2972    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.4477   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -0.2208   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.6169   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.9573   -2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.5387   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.9468   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.8006    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.8147   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -2.4155   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -1.4002   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -1.8262    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -0.0009   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.7857   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    0.6094    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -0.0618    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.2055   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.8623    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    1.4414    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    0.8677    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    1.8058   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    0.8017   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    0.8407   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -0.6809   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    0.8338   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    0.7713   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.5908    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6293   -1.0239    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -1.6656    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.9723    3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824    0.3530    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    1.7924    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.7231    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.0992    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.7155    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.5799    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    2.6922    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.3124    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.9798    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.4879   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.3013    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -1.7190    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.8451    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -1.4046    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.2647   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -2.6411   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -3.1452   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -3.0480   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -1.4565   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -2.6124    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.8268   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    1.8255   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    0.2550   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577    1.6961    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    0.4216   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    0.6013    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.9745   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.6958    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    0.1870    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.3403    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.5537    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.2051   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    2.6925   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    1.2659   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.8611    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.8227   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.8112   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
  6  2  1  0
 34  8  1  0
 35  2  1  0
 32 12  1  0
 32 18  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b,24-Dihydroxy-11-oxo-12-oleanen-30,22b-olide	HMDB

Chemical Formula

C₃₀H₄₄O₅

Average Molecular Weight

484.6674

Monoisotopic Molecular Weight

484.318874518

IUPAC Name

11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-16,22-dione

Traditional Name

11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-16,22-dione

CAS Registry Number

98063-18-4

SMILES

CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC34C)C1C2

InChI Identifier

InChI=1S/C30H44O5/c1-25-14-18-17-13-19(32)23-27(3)9-8-21(33)28(4,16-31)20(27)7-10-30(23,6)29(17,5)12-11-26(18,2)22(15-25)35-24(25)34/h13,18,20-23,31,33H,7-12,14-16H2,1-6H3

InChI Key

NZAZEJAWWUVNNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Caprolactone
Cyclohexenone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035256)

Source

Endogenous

Endogenous (HMDB: HMDB0035256)

Plant

Plant (HMDB: HMDB0035256)

Exogenous

Food

Food (HMDB: HMDB0035256)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035256)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035256)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035256)

Lipid metabolism pathway (HMDB: HMDB0035256)

Cellular process

Cell signaling (HMDB: HMDB0035256)

Biochemical process

Lipid transport (HMDB: HMDB0035256)

Role

Biological role

Energy source (HMDB: HMDB0035256)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035256)

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	0.0035 g/L	ALOGPS
logP	3.72	ALOGPS
logP	4.18	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.07 m³·mol⁻¹	ChemAxon
Polarizability	55.4 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
DarkChem	[M+H]+	208.264	31661259
DarkChem	[M-H]-	202.679	31661259
DeepCCS	[M-2H]-	252.786	30932474
DeepCCS	[M+Na]+	228.201	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	213.3	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Hydroxyglabrolide	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC34C)C1C2	3513.6	Standard polar	33892256
24-Hydroxyglabrolide	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC34C)C1C2	3649.9	Standard non polar	33892256
24-Hydroxyglabrolide	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC34C)C1C2	4327.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Hydroxyglabrolide,1TMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C1C2	4088.9	Semi standard non polar	33892256
24-Hydroxyglabrolide,1TMS,isomer #2	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C1C2	4058.8	Semi standard non polar	33892256
24-Hydroxyglabrolide,1TMS,isomer #3	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1C2	3989.8	Semi standard non polar	33892256
24-Hydroxyglabrolide,2TMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C1C2	4021.9	Semi standard non polar	33892256
24-Hydroxyglabrolide,2TMS,isomer #2	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C1C2	3976.0	Semi standard non polar	33892256
24-Hydroxyglabrolide,2TMS,isomer #3	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C1C2	3944.7	Semi standard non polar	33892256
24-Hydroxyglabrolide,3TMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C1C2	3894.1	Semi standard non polar	33892256
24-Hydroxyglabrolide,3TMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C1C2	3866.2	Standard non polar	33892256
24-Hydroxyglabrolide,1TBDMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C1C2	4306.1	Semi standard non polar	33892256
24-Hydroxyglabrolide,1TBDMS,isomer #2	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C1C2	4293.6	Semi standard non polar	33892256
24-Hydroxyglabrolide,1TBDMS,isomer #3	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1C2	4204.5	Semi standard non polar	33892256
24-Hydroxyglabrolide,2TBDMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C1C2	4482.7	Semi standard non polar	33892256
24-Hydroxyglabrolide,2TBDMS,isomer #2	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C1C2	4383.6	Semi standard non polar	33892256
24-Hydroxyglabrolide,2TBDMS,isomer #3	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C1C2	4342.9	Semi standard non polar	33892256
24-Hydroxyglabrolide,3TBDMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C1C2	4500.4	Semi standard non polar	33892256
24-Hydroxyglabrolide,3TBDMS,isomer #1	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C1C2	4565.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Hydroxyglabrolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-0205900000-361eac45df8927dfaee8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Hydroxyglabrolide GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1012059000-b954b4065fa96f8e8bbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Hydroxyglabrolide 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 - 24-Hydroxyglabrolide 10V, Positive-QTOF	splash10-014r-0000900000-4aff0017400ff07d703e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 20V, Positive-QTOF	splash10-014j-0111900000-f41bdec8b5925479dd55	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 40V, Positive-QTOF	splash10-0ldi-4269300000-b2206a1d18f83f9cc1fa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 10V, Negative-QTOF	splash10-001i-0000900000-48c2799ed4187aaadcda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 20V, Negative-QTOF	splash10-0fs9-0000900000-1da14b546adb602b855e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 40V, Negative-QTOF	splash10-0a4i-1000900000-cbc00be7a5b538832b1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 10V, Positive-QTOF	splash10-000i-0000900000-7c1d47304788a009ab86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 20V, Positive-QTOF	splash10-014r-0102900000-1a9652e0f8512ade822b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 40V, Positive-QTOF	splash10-0a4m-9526500000-bab8749a5e1b170c4759	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 10V, Negative-QTOF	splash10-001i-0000900000-424bba629934fef50ccd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 20V, Negative-QTOF	splash10-001i-0000900000-a37aba346eca3c24e4c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxyglabrolide 40V, Negative-QTOF	splash10-001r-0000900000-cbc71c832da4ee1dec02	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB013917

KNApSAcK ID

Not Available

Chemspider ID

35013884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751691

PDB ID

Not Available

ChEBI ID

168492

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848611

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 24-Hydroxyglabrolide (HMDB0035256)

MOL for HMDB0035256 (24-Hydroxyglabrolide)

3D MOL for HMDB0035256 (24-Hydroxyglabrolide)

3D SDF for HMDB0035256 (24-Hydroxyglabrolide)

3D-SDF for HMDB0035256 (24-Hydroxyglabrolide)

PDB for HMDB0035256 (24-Hydroxyglabrolide)

3D PDB for HMDB0035256 (24-Hydroxyglabrolide)

SMILES for HMDB0035256 (24-Hydroxyglabrolide)

INCHI for HMDB0035256 (24-Hydroxyglabrolide)

Structure for HMDB0035256 (24-Hydroxyglabrolide)

3D Structure for HMDB0035256 (24-Hydroxyglabrolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra