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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:08:31 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038797

Secondary Accession Numbers

HMDB38797

Metabolite Identification

Common Name

Uralenolide

Description

Uralenolide belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Based on a literature review a small amount of articles have been published on Uralenolide.

Structure

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


  Mrv0541 01291302182D          

 34 39  0  0  0  0            999 V2000
   -5.5393   -4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -6.0107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5393   -6.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8248   -6.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -5.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1104   -4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -6.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -6.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -5.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2525   -3.9482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3 23  1  1  0  0  0
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 19 33  1  6  0  0  0
 32 31  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0038797
     RDKit          3D
Uralenolide
 78 83  0  0  0  0  0  0  0  0999 V2000
   -2.5942    1.7710    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 01291302182D          

 34 39  0  0  0  0            999 V2000
   -5.5393   -4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 27  1  1  0  0  0
 10 28  1  1  0  0  0
 13 29  1  6  0  0  0
 18 30  1  1  0  0  0
 21 31  1  1  0  0  0
 19 32  1  1  0  0  0
 19 33  1  6  0  0  0
 32 31  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038797

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(C=CC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20?,21?,22-,23+,25+,26+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
RIARKSMMKCXBML-CTNZCSMESA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.668

> <EXACT_MASS>
468.323959896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.080742217895406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,10S,11S,14S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracosa-16,18-dien-22-one

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.342142853

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270323606139907

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485935716712905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854491014567433

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
134.27249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,10S,11S,14S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracosa-16,18-dien-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038797
     RDKit          3D
Uralenolide
 78 83  0  0  0  0  0  0  0  0999 V2000
   -2.5942    1.7710    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    0.7745    0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105    1.4358   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    0.4829   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   -0.5096   -0.9311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3341   -0.0936   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.8237    0.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6993   -2.3384    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -0.1709    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -0.3961    2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.5758    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -1.7434    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -1.4507   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -0.4214   -0.1987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0656   -0.8035    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.8518   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    1.8745    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.7559    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.6394   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.3560    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    1.2540    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.3185    0.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9219    2.6396    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    1.0248   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.4874   -0.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9892   -0.8553    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    0.1683    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.1261    2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.8272   -0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8197   -1.9618    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.2771   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -1.4646   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -0.1894   -1.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6793    0.7022   -2.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.8056    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.6491    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.7099    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.0614   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    2.1474   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.0068   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.1193   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162   -1.4371   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -0.9363   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -2.8081    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -2.8392   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -2.5387    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -0.6999    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603    0.8844    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    0.3997    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -0.6787    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.4688    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -2.4023   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -1.1039   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.3870   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.3413    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -1.8974    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.5215    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    1.1770   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    2.7791    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    2.5316    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    0.7745    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    2.2768    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    3.2818    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    3.2314    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    2.5291    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    1.4613   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    1.2594   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -0.9693   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -1.6843    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -2.1496    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -2.8736    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.2700   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.5725   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -2.2346   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.8063   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.5817   -2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    1.7789   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.3888   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 11  2  1  0
 33 14  1  0
 16  2  1  0
 33 19  1  0
 29 20  1  0
 27 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0     -10.340  -8.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.674  -9.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.674 -11.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.340 -11.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.006 -11.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.006  -9.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.673  -8.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.673 -11.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.339 -11.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.339  -9.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.339  -6.600   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.673  -7.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.005  -8.910   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.005  -7.370   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.672  -6.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.672  -9.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.338  -8.910   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.338  -7.370   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.338  -4.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.672  -5.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.004  -6.600   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.004  -5.060   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.007 -11.990   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.340 -13.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.674 -12.760   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.006 -14.300   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.006  -8.140   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.339  -8.140   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.005 -10.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.249  -8.459   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.004  -1.980   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.338  -2.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.672  -3.520   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.672  -1.980   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   27                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   28                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   29                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   30                                             
CONECT   19   20   22   32   33                                             
CONECT   20   15   19                                                       
CONECT   21   18   22   31                                                  
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4   26                                                       
CONECT   25    4                                                            
CONECT   26   24                                                            
CONECT   27    6                                                            
CONECT   28   10                                                            
CONECT   29   13                                                            
CONECT   30   18                                                            
CONECT   31   21   32                                                       
CONECT   32   19   31   34                                                  
CONECT   33   19                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0038797
HETATM    1  C1  UNL     1      -2.594   1.771   1.443  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.530   0.775   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.410   1.436  -0.796  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.145   0.483  -1.660  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.983  -0.510  -0.931  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.334  -0.094  -0.876  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.496  -0.824   0.450  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.699  -2.338   0.644  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.407  -0.171   1.439  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.066  -0.396   2.768  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.022  -0.576   0.643  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.332  -1.743   0.028  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.181  -1.451  -0.879  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.336  -0.421  -0.199  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.066  -0.803   1.183  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.100   0.852  -0.190  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.271   1.875   0.457  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.044   1.756   0.486  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.787   0.639  -0.097  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.049   0.356   0.113  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.836   1.254   1.038  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.295   1.319   0.604  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.922   2.640   0.941  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.337   1.025  -0.881  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.166  -0.487  -0.854  1.00  0.00           C  
HETATM   26  O3  UNL     1       5.989  -0.855   0.266  1.00  0.00           O  
HETATM   27  C24 UNL     1       6.004   0.168   1.182  1.00  0.00           C  
HETATM   28  O4  UNL     1       6.533   0.126   2.316  1.00  0.00           O  
HETATM   29  C25 UNL     1       3.744  -0.827  -0.480  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.820  -1.962   0.545  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.048  -1.277  -1.718  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.560  -1.465  -1.430  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.917  -0.189  -1.025  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.679   0.702  -2.224  1.00  0.00           C  
HETATM   35  H1  UNL     1      -2.657   2.806   0.988  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.805   1.649   2.171  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.556   1.710   1.992  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.757   2.061  -1.473  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.136   2.147  -0.367  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.510   0.007  -2.464  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.860   1.119  -2.265  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.016  -1.437  -1.578  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.839  -0.936  -0.667  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.887  -2.808   1.194  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.964  -2.839  -0.323  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.622  -2.539   1.269  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.405  -0.700   1.322  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.660   0.884   1.211  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.378   0.400   3.285  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.871  -0.679   1.764  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.926  -2.469   0.797  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.010  -2.402  -0.595  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.479  -1.104  -1.864  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.605  -2.387  -1.019  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.526  -0.341   1.996  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.020  -1.897   1.373  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.123  -0.522   1.411  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.119   1.177  -1.288  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.665   2.779   0.941  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.612   2.532   0.974  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.781   0.775   2.037  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.452   2.277   1.080  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.058   3.282   0.028  1.00  0.00           H  
HETATM   64  H30 UNL     1       5.273   3.231   1.632  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.936   2.529   1.382  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.483   1.461  -1.426  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.321   1.259  -1.318  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.505  -0.969  -1.769  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.433  -1.684   1.399  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.789  -2.150   0.892  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.172  -2.874   0.035  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.401  -2.270  -2.071  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.243  -0.572  -2.541  1.00  0.00           H  
HETATM   74  H40 UNL     1       1.481  -2.235  -0.644  1.00  0.00           H  
HETATM   75  H41 UNL     1       1.121  -1.806  -2.393  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.608   0.582  -2.861  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.692   1.779  -1.957  1.00  0.00           H  
HETATM   78  H44 UNL     1      -0.140   0.389  -2.870  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   11   16
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8    9   11
CONECT    8   44   45   46
CONECT    9   10   47   48
CONECT   10   49
CONECT   11   12   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   16   33
CONECT   15   55   56   57
CONECT   16   17   58
CONECT   17   18   18   59
CONECT   18   19   60
CONECT   19   20   20   33
CONECT   20   21   29
CONECT   21   22   61   62
CONECT   22   23   24   27
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   29   68
CONECT   26   27
CONECT   27   28   28
CONECT   29   30   31
CONECT   30   69   70   71
CONECT   31   32   72   73
CONECT   32   33   74   75
CONECT   33   34
CONECT   34   76   77   78
END

HMDB0038797
     RDKit          3D
Uralenolide
 78 83  0  0  0  0  0  0  0  0999 V2000
   -2.5942    1.7710    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    0.7745    0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105    1.4358   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    0.4829   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   -0.5096   -0.9311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3341   -0.0936   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.8237    0.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6993   -2.3384    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -0.1709    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -0.3961    2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.5758    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -1.7434    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -1.4507   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -0.4214   -0.1987 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0656   -0.8035    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.8518   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    1.8745    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.7559    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.6394   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.3560    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    1.2540    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.3185    0.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9219    2.6396    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    1.0248   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.4874   -0.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9892   -0.8553    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    0.1683    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.1261    2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.8272   -0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8197   -1.9618    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.2771   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -1.4646   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -0.1894   -1.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6793    0.7022   -2.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.8056    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.6491    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.7099    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.0614   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    2.1474   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.0068   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.1193   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162   -1.4371   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -0.9363   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -2.8081    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -2.8392   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -2.5387    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -0.6999    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603    0.8844    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    0.3997    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -0.6787    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.4688    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -2.4023   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -1.1039   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.3870   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.3413    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -1.8974    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.5215    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    1.1770   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    2.7791    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    2.5316    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    0.7745    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    2.2768    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    3.2818    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    3.2314    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    2.5291    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    1.4613   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    1.2594   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -0.9693   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -1.6843    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -2.1496    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -2.8736    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.2700   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.5725   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -2.2346   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.8063   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.5817   -2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    1.7789   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.3888   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 11  2  1  0
 33 14  1  0
 16  2  1  0
 33 19  1  0
 29 20  1  0
 27 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  6
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b,24-Dihydroxy-11,13(18)-oleanadien-30,22b-olide	HMDB
Uralenolide	MeSH

Chemical Formula

C₃₀H₄₄O₄

Average Molecular Weight

468.668

Monoisotopic Molecular Weight

468.323959896

IUPAC Name

(1R,2R,5S,6R,10S,11S,14S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracosa-16,18-dien-22-one

Traditional Name

(1R,2R,5S,6R,10S,11S,14S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracosa-16,18-dien-22-one

CAS Registry Number

111150-27-7

SMILES

C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(C=CC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)=C1C2

InChI Identifier

InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20?,21?,22-,23+,25+,26+,27-,28+,29+,30+/m0/s1

InChI Key

RIARKSMMKCXBML-CTNZCSMESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038797)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038797)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038797)

Source

Endogenous

Endogenous (HMDB: HMDB0038797)

Plant

Plant (HMDB: HMDB0038797)

Animal

Animal (HMDB: HMDB0038797)

Exogenous

Food

Food (HMDB: HMDB0038797)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038797)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038797)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038797)

Lipid metabolism pathway (HMDB: HMDB0038797)

Cellular process

Cell signaling (HMDB: HMDB0038797)

Biochemical process

Lipid transport (HMDB: HMDB0038797)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038797)

Molecular messenger

Signaling molecule (HMDB: HMDB0038797)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038797)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	302 - 303 °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	0.0033 g/L	ALOGPS
logP	4.85	ALOGPS
logP	4.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.27 m³·mol⁻¹	ChemAxon
Polarizability	54.08 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]+	206.683	31661259
DarkChem	[M-H]-	202.032	31661259
DeepCCS	[M-2H]-	245.636	30932474
DeepCCS	[M+Na]+	220.429	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.3	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	214.8	32859911
AllCCS	[M+HCOO]-	217.0	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.	9.38 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2901 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3234.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	384.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	254.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	546.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	923.3 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	992.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1667.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	615.1 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	1845.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	676.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	531.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	276.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	605.9 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uralenolide	C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(C=CC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)=C1C2	3396.6	Standard polar	33892256
Uralenolide	C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(C=CC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)=C1C2	3726.8	Standard non polar	33892256
Uralenolide	C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(C=CC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)=C1C2	4147.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Uralenolide,1TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)[C@](C)(CO)C1CC[C@]1(C)C2C=CC2=C3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C	3822.9	Semi standard non polar	33892256
Uralenolide,1TMS,isomer #2	C[C@]12CC[C@H](O)[C@](C)(CO[Si](C)(C)C)C1CC[C@]1(C)C2C=CC2=C3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C	3774.4	Semi standard non polar	33892256
Uralenolide,2TMS,isomer #1	C[C@]12CC[C@H](O[Si](C)(C)C)[C@](C)(CO[Si](C)(C)C)C1CC[C@]1(C)C2C=CC2=C3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C	3768.6	Semi standard non polar	33892256
Uralenolide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C=CC2=C4C[C@]5(C)C[C@@H](OC5=O)[C@]4(C)CC[C@]23C)[C@@]1(C)CO	4050.0	Semi standard non polar	33892256
Uralenolide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4026.7	Semi standard non polar	33892256
Uralenolide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C	4222.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-0005900000-b64d6745234407f6c14b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenolide GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1010190000-0016bd2bcc7c67f699c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenolide 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 - Uralenolide 10V, Positive-QTOF	splash10-0uxr-0000900000-bf084ca660d499e2be51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 20V, Positive-QTOF	splash10-0ue9-0021900000-81997182329bf27642d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 40V, Positive-QTOF	splash10-0fri-1095200000-605abffe19d3172970a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 10V, Negative-QTOF	splash10-014i-0000900000-66bfce2e462086ad65b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 20V, Negative-QTOF	splash10-014j-0000900000-a080763b76b88355f5b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 40V, Negative-QTOF	splash10-0006-2009800000-91140f63885cdad07208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 10V, Positive-QTOF	splash10-0gb9-0000900000-cab8409210f1f3c97e26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 20V, Positive-QTOF	splash10-0uxr-0123900000-26ebf6befa64e0a4ff72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 40V, Positive-QTOF	splash10-014r-1931100000-b13dc0c23353d1c4bfde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 10V, Negative-QTOF	splash10-014i-0000900000-873e7cf5c69fd6054c8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 20V, Negative-QTOF	splash10-014i-0000900000-2f4f8958eb8e6f13e95b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenolide 40V, Negative-QTOF	splash10-01b9-1000900000-007f196cabbb30bad47c	2021-09-22	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

FDB018222

KNApSAcK ID

Not Available

Chemspider ID

35014668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871451

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 Uralenolide (HMDB0038797)

MOL for HMDB0038797 (Uralenolide)

3D MOL for HMDB0038797 (Uralenolide)

3D SDF for HMDB0038797 (Uralenolide)

3D-SDF for HMDB0038797 (Uralenolide)

PDB for HMDB0038797 (Uralenolide)

3D PDB for HMDB0038797 (Uralenolide)

SMILES for HMDB0038797 (Uralenolide)

INCHI for HMDB0038797 (Uralenolide)

Structure for HMDB0038797 (Uralenolide)

3D Structure for HMDB0038797 (Uralenolide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra