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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:12:57 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039689

Secondary Accession Numbers

HMDB39689

Metabolite Identification

Common Name

21-Hydroxyisoglabrolide

Description

21-Hydroxyisoglabrolide 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 21-Hydroxyisoglabrolide.

Structure

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


  Mrv0541 05061311192D          

 35 40  0  0  0  0            999 V2000
   -1.8375   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    0.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    2.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -1.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7330   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    3.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    1.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 31  1  0  0  0  0
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  4 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
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  9 10  2  0  0  0  0
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 11 28  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0039689
     RDKit          3D
21-Hydroxyisoglabrolide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -5.5323    2.8418   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    1.8698    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    1.1964   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9033    3.6326    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4448    2.1339   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.2562   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2362    1.5036   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 73  1  0
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 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
M  END


  Mrv0541 05061311192D          

 35 40  0  0  0  0            999 V2000
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039689

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3

> <INCHI_KEY>
PTBIPWZVPOYGSK-UHFFFAOYSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.6674

> <EXACT_MASS>
484.318874518

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34147845899999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.461595789000002

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489419090285157

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.43520207325598

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351261552587982

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
133.66589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039689
     RDKit          3D
21-Hydroxyisoglabrolide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -5.5323    2.8418   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    1.8698    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    1.1964   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    0.4856    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.5205    1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    2.4852    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    3.6326    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    0.2436    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    1.2693   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.1181   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.1339   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.2562   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.3537   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.6727   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    0.7023   -2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    1.5036   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.7564   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -0.2546   -1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.3609    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.4578    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.6137    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.4155    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.2397    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.5379    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.1267    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.5600    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -1.1037    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.9552   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.5037    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.5639    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.6396    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.4725   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    0.0440    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    0.9112    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    0.2250    0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    3.9116   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    2.7594   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    2.5735   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    2.0474   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    0.6746   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    2.2890   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.4971   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.8768   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -1.5217   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -2.4761   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.2763   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    1.4022   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.9146   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    2.4057   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.5080   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    0.1028   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -1.3888    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728    0.1203    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950   -0.6925    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    2.1899    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    2.3103    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    1.3840    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.4904    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.8315    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -0.8065    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.3557    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.2939    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.1759    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -3.0794   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -2.8002    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -2.1359   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -2.9257   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.4634   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -0.6486    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -2.3826    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.6504    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -1.4102    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -1.8119    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -2.4666   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -1.0193   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    0.7348    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -0.6943    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485    1.5692    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    0.5467   -0.7943 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  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
 31 33  1  0
 33 34  1  0
 34 35  1  0
  6  2  1  0
 27  8  1  0
 34  2  1  0
 31  4  1  0
 25 12  1  0
 22 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.430  -2.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.086  -3.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.763  -2.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.784  -1.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.760   0.227   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.128  -0.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.149   1.015   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.493   1.767   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.826   1.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.518   1.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.829   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.609   3.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.226   4.243   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.773   5.683   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.703   1.883   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.652   3.488   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.959   4.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.472   0.227   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.451  -1.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.795  -0.561   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.118  -1.350   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.097  -2.889   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.420  -3.678   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.556  -2.028   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.539  -0.488   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.890  -1.252   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.235  -0.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.262   1.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.579   0.299   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.011  -4.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.753  -3.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.457  -5.011   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.078   6.052   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.661   4.627   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.805   3.247   0.000  0.00  0.00           O+0
CONECT    1    2   19   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   25                                             
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   28   35                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   16   34                                             
CONECT   14   13                                                            
CONECT   15   16   28                                                       
CONECT   16   13   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    1    6   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    4   10   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   11   15   27   29                                             
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    1   22   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   13   33   35                                                  
CONECT   35   11   34                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

COMPND    HMDB0039689
HETATM    1  C1  UNL     1      -5.532   2.842  -0.694  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.710   1.870   0.057  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.626   1.196  -0.769  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.893   0.486   0.290  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.862   1.520   1.323  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.798   2.485   1.061  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.903   3.633   1.532  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.454   0.244   0.056  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.705   1.269  -0.297  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.736   1.118  -0.546  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.445   2.134  -0.435  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.169  -0.256  -0.905  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.665  -0.354  -1.155  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.820  -1.673  -1.964  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.011   0.702  -2.146  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.236   1.504  -1.851  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.310   0.756  -1.147  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.899  -0.255  -1.835  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.726   0.361   0.187  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.854  -0.458   0.857  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.670   1.614   1.026  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.453  -0.416   0.104  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.702  -0.240   1.378  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.273  -0.538   1.463  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.648  -1.127   0.195  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.048  -2.560   0.183  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.847  -1.104   0.232  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.312  -1.955  -0.911  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.357  -1.504   1.589  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.842  -1.564   1.727  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.647  -0.640   0.899  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.513  -1.472  -0.014  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.721   0.044   1.784  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.556   0.911   0.846  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.484   0.225   0.118  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.369   3.912  -0.388  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.347   2.759  -1.786  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.617   2.574  -0.563  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.986   2.047  -1.134  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.963   0.675  -1.638  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.099   2.289  -0.425  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.638  -0.497  -1.852  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.952  -1.877  -2.588  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.640  -1.522  -2.744  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.224  -2.476  -1.354  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.242   0.276  -3.187  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.197   1.402  -2.424  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.698   1.915  -2.787  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.007   2.406  -1.252  1.00  0.00           H  
HETATM   50  H15 UNL     1       6.120   1.508  -0.906  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.572   0.103  -2.450  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.968  -1.389   0.281  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.773   0.120   0.780  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.595  -0.693   1.905  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.626   2.190   0.836  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.871   2.310   0.781  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.745   1.384   2.131  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.835  -1.490   0.151  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.829   0.831   1.723  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.225  -0.807   2.211  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.643   0.356   1.760  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.020  -1.294   2.262  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.278  -3.176   0.752  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.033  -3.079  -0.791  1.00  0.00           H  
HETATM   65  H30 UNL     1       1.978  -2.800   0.748  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.502  -2.136  -1.673  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.737  -2.926  -0.579  1.00  0.00           H  
HETATM   68  H33 UNL     1      -2.092  -1.463  -1.547  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.035  -0.649   2.264  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.939  -2.383   2.050  1.00  0.00           H  
HETATM   71  H36 UNL     1      -3.124  -2.650   1.575  1.00  0.00           H  
HETATM   72  H37 UNL     1      -3.073  -1.410   2.824  1.00  0.00           H  
HETATM   73  H38 UNL     1      -5.467  -1.812   0.499  1.00  0.00           H  
HETATM   74  H39 UNL     1      -4.048  -2.467  -0.268  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.817  -1.019  -0.944  1.00  0.00           H  
HETATM   76  H41 UNL     1      -4.237   0.735   2.504  1.00  0.00           H  
HETATM   77  H42 UNL     1      -5.379  -0.694   2.246  1.00  0.00           H  
HETATM   78  H43 UNL     1      -6.149   1.569   1.553  1.00  0.00           H  
HETATM   79  H44 UNL     1      -6.630   0.547  -0.794  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    6   34
CONECT    3    4   39   40
CONECT    4    5    8   31
CONECT    5    6
CONECT    6    7    7
CONECT    8    9    9   27
CONECT    9   10   41
CONECT   10   11   11   12
CONECT   12   13   25   42
CONECT   13   14   15   22
CONECT   14   43   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   19   50
CONECT   18   51
CONECT   19   20   21   22
CONECT   20   52   53   54
CONECT   21   55   56   57
CONECT   22   23   58
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   27
CONECT   26   63   64   65
CONECT   27   28   29
CONECT   28   66   67   68
CONECT   29   30   69   70
CONECT   30   31   71   72
CONECT   31   32   33
CONECT   32   73   74   75
CONECT   33   34   76   77
CONECT   34   35   78
CONECT   35   79
END

HMDB0039689
     RDKit          3D
21-Hydroxyisoglabrolide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -5.5323    2.8418   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    1.8698    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    1.1964   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    0.4856    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.5205    1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    2.4852    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    3.6326    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    0.2436    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    1.2693   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.1181   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.1339   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.2562   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.3537   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.6727   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    0.7023   -2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    1.5036   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    0.7564   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -0.2546   -1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.3609    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.4578    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.6137    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.4155    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.2397    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.5379    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.1267    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.5600    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -1.1037    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.9552   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.5037    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.5639    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.6396    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.4725   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    0.0440    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    0.9112    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    0.2250    0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    3.9116   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    2.7594   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    2.5735   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    2.0474   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    0.6746   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    2.2890   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.4971   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.8768   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -1.5217   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -2.4761   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.2763   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    1.4022   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.9146   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    2.4057   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.5080   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    0.1028   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -1.3888    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728    0.1203    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950   -0.6925    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    2.1899    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    2.3103    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    1.3840    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -1.4904    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.8315    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -0.8065    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.3557    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.2939    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.1759    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -3.0794   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -2.8002    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -2.1359   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -2.9257   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.4634   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -0.6486    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -2.3826    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.6504    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -1.4102    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -1.8119    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -2.4666   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -1.0193   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    0.7348    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -0.6943    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485    1.5692    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    0.5467   -0.7943 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  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  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
 31 33  1  0
 33 34  1  0
 34 35  1  0
  6  2  1  0
 27  8  1  0
 34  2  1  0
 31  4  1  0
 25 12  1  0
 22 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  9 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,21-Dihydroxy-11-oxo-12-oleanen-29,18-olide	HMDB
6alpha-Methyl-11-oxo-progesterone	HMDB
6alpha-Methyl-11-oxoprogesterone	HMDB
6alpha-Methylpregn-4-ene-3,11,20-trione	HMDB
Pregn-4-ene-3,11,20-trione, 6-methyl-, (6alpha)- (9ci)	HMDB
Pregn-4-ene-3,11,20-trione, 6alpha-methyl- (8ci)	HMDB

Chemical Formula

C₃₀H₄₄O₅

Average Molecular Weight

484.6674

Monoisotopic Molecular Weight

484.318874518

IUPAC Name

9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

Traditional Name

9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

CAS Registry Number

18184-25-3

SMILES

CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O

InChI Identifier

InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3

InChI Key

PTBIPWZVPOYGSK-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
Caprolactone
Cyclohexenone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
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: HMDB0039689)

Source

Endogenous

Endogenous (HMDB: HMDB0039689)

Plant

Plant (HMDB: HMDB0039689)

Animal

Animal (HMDB: HMDB0039689)

Exogenous

Food

Food (HMDB: HMDB0039689)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0039689)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039689)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039689)

Lipid metabolism pathway (HMDB: HMDB0039689)

Cellular process

Cell signaling (HMDB: HMDB0039689)

Biochemical process

Lipid transport (HMDB: HMDB0039689)

Role

Biological role

Energy source (HMDB: HMDB0039689)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039689)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	304 - 305 °C	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	0.0018 g/L	ALOGPS
logP	4.11	ALOGPS
logP	4.46	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-0.84	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	0	ChemAxon
Refractivity	133.67 m³·mol⁻¹	ChemAxon
Polarizability	55.34 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]+	210.813	31661259
DarkChem	[M-H]-	202.256	31661259
DeepCCS	[M-2H]-	252.48	30932474
DeepCCS	[M+Na]+	227.904	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	216.5	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	219.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.81 minutes	32390414
Predicted by Siyang on May 30, 2022	18.0241 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3305.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	839.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	896.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1373.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	612.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1894.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	548.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	203.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	360.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
21-Hydroxyisoglabrolide	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	3771.8	Standard polar	33892256
21-Hydroxyisoglabrolide	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	3605.6	Standard non polar	33892256
21-Hydroxyisoglabrolide	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	4207.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
21-Hydroxyisoglabrolide,1TMS,isomer #1	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	3979.4	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,1TMS,isomer #2	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C	3980.3	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,1TMS,isomer #3	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	3894.7	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,2TMS,isomer #1	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C	3930.6	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,2TMS,isomer #2	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	3862.9	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,2TMS,isomer #3	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C	3870.1	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,3TMS,isomer #1	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C	3800.8	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,3TMS,isomer #1	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C	3703.1	Standard non polar	33892256
21-Hydroxyisoglabrolide,1TBDMS,isomer #1	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	4198.1	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,1TBDMS,isomer #2	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C(C)(C)C	4208.6	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,1TBDMS,isomer #3	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	4120.2	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,2TBDMS,isomer #1	CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C(C)(C)C	4373.1	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,2TBDMS,isomer #2	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O	4288.9	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,2TBDMS,isomer #3	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C(C)(C)C	4310.5	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,3TBDMS,isomer #1	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C(C)(C)C	4422.2	Semi standard non polar	33892256
21-Hydroxyisoglabrolide,3TBDMS,isomer #1	CC12CC3(OC1=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O[Si](C)(C)C(C)(C)C	4399.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Hydroxyisoglabrolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-0212900000-4c200fb8bcd773f7bd3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Hydroxyisoglabrolide GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1032029000-6014ca8021ee25505fc8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Hydroxyisoglabrolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Hydroxyisoglabrolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 10V, Positive-QTOF	splash10-014j-0000900000-9a92a39640ada3fa714d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 20V, Positive-QTOF	splash10-00kb-0021900000-a5ad065f669d4d4944c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 40V, Positive-QTOF	splash10-00kv-3293800000-59c3a3dac4e56e6778ad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 10V, Negative-QTOF	splash10-001i-0000900000-774b68f49721797f99c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 20V, Negative-QTOF	splash10-00m0-0000900000-583a9c95ade0051d55d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 40V, Negative-QTOF	splash10-00dr-0211900000-0449d3769e4e080d279a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 10V, Positive-QTOF	splash10-00kr-0000900000-5969d38d0a878b2e0849	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 20V, Positive-QTOF	splash10-000i-0000900000-72f90da1fc7f022d7625	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 40V, Positive-QTOF	splash10-014r-2924100000-d5fc1e7714c6003bb114	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 10V, Negative-QTOF	splash10-001i-0000900000-424bba629934fef50ccd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 20V, Negative-QTOF	splash10-001i-0000900000-9fb05dc23ac518c4d1c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Hydroxyisoglabrolide 40V, Negative-QTOF	splash10-001i-0001900000-16124d232aaeaa8f89c7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB019318

KNApSAcK ID

Not Available

Chemspider ID

4476515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78385074

PDB ID

Not Available

ChEBI ID

168685

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879381

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 21-Hydroxyisoglabrolide (HMDB0039689)

MOL for HMDB0039689 (21-Hydroxyisoglabrolide)

3D MOL for HMDB0039689 (21-Hydroxyisoglabrolide)

3D SDF for HMDB0039689 (21-Hydroxyisoglabrolide)

3D-SDF for HMDB0039689 (21-Hydroxyisoglabrolide)

PDB for HMDB0039689 (21-Hydroxyisoglabrolide)

3D PDB for HMDB0039689 (21-Hydroxyisoglabrolide)

SMILES for HMDB0039689 (21-Hydroxyisoglabrolide)

INCHI for HMDB0039689 (21-Hydroxyisoglabrolide)

Structure for HMDB0039689 (21-Hydroxyisoglabrolide)

3D Structure for HMDB0039689 (21-Hydroxyisoglabrolide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra