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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:22 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035112

Secondary Accession Numbers

HMDB35112

Metabolite Identification

Common Name

(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione

Description

(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione, also known as madasiatate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione.

Structure

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


  Mrv0541 05061308142D          

 34 38  0  0  0  0            999 V2000
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   -3.2819   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5676   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0035112
     RDKit          3D
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.4739    2.1530   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308142D          

 34 38  0  0  0  0            999 V2000
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035112

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-23,30,32H,7-16H2,1-6H3

> <INCHI_KEY>
HJQFQTJAYYPCLS-UHFFFAOYSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.6567

> <EXACT_MASS>
472.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.34501995513754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.063159739333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268089096300393

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.484712853588135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856829139530257

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
131.53459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035112
     RDKit          3D
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.4739    2.1530   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    0.8558   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    0.9488   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.9758   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.1805   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -1.4407   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -1.8333    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -2.3310    1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.6559    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.2219    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.0738    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    2.0623    2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.5379    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    1.2656   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.4493    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -0.5575    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -1.6523   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -1.6565   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.9130    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -1.5854    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.5850    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -1.0729    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -1.4635   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -1.5025   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923   -0.2177   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -0.2296    1.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.9856   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    1.2268   -1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    2.1748    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006    2.2344   -0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.8277   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    1.7271    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.4791    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.1253   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108    2.9666   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834    2.1718    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.4062   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -0.0147   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    0.7532   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.3683   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -1.2340    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -2.2320   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -2.7006   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -3.2750    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075   -2.6962    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -1.6234    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    0.7801    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.3497    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.6265   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    2.0529   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    1.8852   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -2.6082   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.6780   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -1.3925   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.7367   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.8425    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.4124    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -2.0494    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.5372    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -0.3311    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -1.9171    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.0419   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -2.4925   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -1.8712   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -2.2968    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4443   -0.0653   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6827    0.3850    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    2.0119   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.4707   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    0.3048   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    3.1041   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    2.0299    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233    3.0878   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    1.1719   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.6725    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.7781    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    2.4481    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    1.2122    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 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
 27 31  1  0
 31 32  1  0
 32 33  1  0
  9 34  1  0
 34  5  1  0
 19  9  1  0
 31 21  1  0
 19 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  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      -6.126  -1.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.126  -2.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.793  -3.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.462  -2.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.462  -1.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.793  -0.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.129  -3.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.798  -2.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.798  -1.051   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.129  -0.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.531  -0.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.531   1.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.798   2.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.129   1.251   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.987  -0.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.884   0.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.987   1.721   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.454   2.184   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.454   3.723   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.987   4.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.073   2.967   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.462  -3.363   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.563  -4.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.022  -4.699   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.793  -6.035   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.462   0.486   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.531  -1.824   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.465  -2.220   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.091   2.793   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.263   3.738   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.790   4.493   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.126   3.723   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.790   6.035   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.462   4.493   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   27                                             
CONECT   12   11   13   17   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   18   21                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20   30                                                  
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3   25                                                       
CONECT   25   24                                                            
CONECT   26    5                                                            
CONECT   27   11                                                            
CONECT   28   15                                                            
CONECT   29   12                                                            
CONECT   30   21                                                            
CONECT   31   19   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0035112
HETATM    1  C1  UNL     1       7.474   2.153  -0.839  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.783   0.856  -1.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.356   0.949  -0.793  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.939   1.976  -0.307  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.426  -0.181  -1.000  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.861  -1.441  -0.322  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.657  -1.833   0.522  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.142  -2.331   1.827  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.796  -0.656   0.482  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.813   0.222   1.713  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.611   1.074   1.486  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.340   2.062   2.124  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.815   0.538   0.382  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.069   1.266  -0.905  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.639   0.449   0.585  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.265  -0.558   0.006  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.665  -1.652  -0.784  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.846  -1.657  -0.804  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.323  -0.913   0.367  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.755  -1.585   1.616  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.751  -0.585   0.174  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.026  -1.073   1.560  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.428  -1.463  -0.848  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.900  -1.503  -0.581  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.492  -0.218  -0.120  1.00  0.00           C  
HETATM   26  O3  UNL     1      -5.912  -0.230   1.211  1.00  0.00           O  
HETATM   27  C24 UNL     1      -4.632   0.986  -0.443  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.817   1.227  -1.950  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.311   2.175   0.236  1.00  0.00           C  
HETATM   30  O4  UNL     1      -6.601   2.234  -0.345  1.00  0.00           O  
HETATM   31  C27 UNL     1      -3.205   0.828  -0.094  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.739   1.727   1.032  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.328   1.479   1.413  1.00  0.00           C  
HETATM   34  O5  UNL     1       3.163   0.125  -0.585  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.711   2.967  -0.874  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.883   2.172   0.197  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.264   2.406  -1.585  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.289  -0.015  -0.681  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.827   0.753  -2.287  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.435  -0.368  -2.116  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.720  -1.234   0.356  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.121  -2.232  -1.048  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.162  -2.701  -0.006  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.600  -3.275   2.137  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.207  -2.696   1.707  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.173  -1.623   2.650  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.733   0.780   1.854  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.589  -0.350   2.652  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.227   0.626  -1.785  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.871   2.053  -0.786  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.158   1.885  -1.161  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.059  -2.608  -0.337  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.075  -1.678  -1.836  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.273  -1.392  -1.784  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.155  -2.737  -0.654  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.252  -0.842   2.285  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.058  -2.412   1.355  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.547  -2.049   2.238  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.111  -1.537   2.035  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.380  -0.331   2.271  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.776  -1.917   1.587  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.276  -1.042  -1.866  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.032  -2.492  -0.758  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.381  -1.871  -1.537  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.188  -2.297   0.169  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.444  -0.065  -0.714  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.683   0.385   1.330  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.539   2.012  -2.165  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.831   1.471  -2.418  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.171   0.305  -2.460  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.780   3.104  -0.046  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.460   2.030   1.305  1.00  0.00           H  
HETATM   73  H39 UNL     1      -6.723   3.088  -0.846  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.602   1.172  -0.990  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.380   1.673   1.931  1.00  0.00           H  
HETATM   76  H42 UNL     1      -2.897   2.778   0.644  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.770   2.448   1.255  1.00  0.00           H  
HETATM   78  H44 UNL     1      -1.157   1.212   2.474  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    4    5
CONECT    5    6   34   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   19   34
CONECT   10   11   47   48
CONECT   11   12   12   13
CONECT   13   14   15   19
CONECT   14   49   50   51
CONECT   15   16   16   33
CONECT   16   17   21
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20
CONECT   20   56   57   58
CONECT   21   22   23   31
CONECT   22   59   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   29   31
CONECT   28   68   69   70
CONECT   29   30   71   72
CONECT   30   73
CONECT   31   32   74
CONECT   32   33   75   76
CONECT   33   77   78
END

HMDB0035112
     RDKit          3D
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.4739    2.1530   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    0.8558   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    0.9488   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.9758   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.1805   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -1.4407   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -1.8333    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -2.3310    1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.6559    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.2219    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.0738    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    2.0623    2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.5379    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    1.2656   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.4493    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -0.5575    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -1.6523   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -1.6565   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.9130    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -1.5854    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.5850    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -1.0729    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -1.4635   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -1.5025   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923   -0.2177   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -0.2296    1.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.9856   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    1.2268   -1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    2.1748    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006    2.2344   -0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.8277   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    1.7271    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.4791    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.1253   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108    2.9666   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834    2.1718    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.4062   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -0.0147   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    0.7532   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.3683   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -1.2340    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -2.2320   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -2.7006   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -3.2750    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075   -2.6962    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -1.6234    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    0.7801    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.3497    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.6265   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    2.0529   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    1.8852   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -2.6082   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.6780   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -1.3925   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.7367   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.8425    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.4124    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -2.0494    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.5372    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -0.3311    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -1.9171    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.0419   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -2.4925   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -1.8712   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -2.2968    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4443   -0.0653   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6827    0.3850    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    2.0119   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.4707   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    0.3048   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    3.1041   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    2.0299    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233    3.0878   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    1.1719   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.6725    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.7781    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    2.4481    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    1.2122    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 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
 27 31  1  0
 31 32  1  0
 32 33  1  0
  9 34  1  0
 34  5  1  0
 19  9  1  0
 31 21  1  0
 19 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,17a,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione	Generator
(3Β,17α,23R)-17,23-epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione	Generator
Madasiatate	HMDB

Chemical Formula

C₂₉H₄₄O₅

Average Molecular Weight

472.6567

Monoisotopic Molecular Weight

472.318874518

IUPAC Name

5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one

Traditional Name

5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1

InChI Identifier

InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-23,30,32H,7-16H2,1-6H3

InChI Key

HJQFQTJAYYPCLS-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
3-hydroxysteroid
Hydroxysteroid
15-oxosteroid
Oxosteroid
Steroid
Cyclic alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
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: HMDB0035112)

Source

Endogenous

Endogenous (HMDB: HMDB0035112)

Plant

Plant (HMDB: HMDB0035112)

Animal

Animal (HMDB: HMDB0035112)

Exogenous

Food

Food (HMDB: HMDB0035112)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035112)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035112)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035112)

Lipid metabolism pathway (HMDB: HMDB0035112)

Cellular process

Cell signaling (HMDB: HMDB0035112)

Biochemical process

Lipid transport (HMDB: HMDB0035112)

Role

Biological role

Energy source (HMDB: HMDB0035112)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035112)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 198 °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	0.0078 g/L	ALOGPS
logP	4.05	ALOGPS
logP	4.06	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	131.53 m³·mol⁻¹	ChemAxon
Polarizability	54.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.648	31661259
DarkChem	[M-H]-	206.027	31661259
DeepCCS	[M-2H]-	244.231	30932474
DeepCCS	[M+Na]+	219.492	30932474
AllCCS	[M+H]+	213.9	32859911
AllCCS	[M+H-H2O]+	212.1	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	217.9	32859911
AllCCS	[M+HCOO]-	220.5	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.	8.06 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7047 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3163.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	237.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	873.1 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	858.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1416.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	577.5 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	1789.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	530.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	485.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	223.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.4 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3282.5	Standard polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3638.5	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3980.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TMS,isomer #1	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3787.7	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TMS,isomer #2	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3748.3	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TMS,isomer #3	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3801.2	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TMS,isomer #4	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3745.3	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TMS,isomer #5	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3682.8	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #1	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3725.4	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #2	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3776.5	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #3	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3719.9	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #4	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3625.7	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #5	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3745.4	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #6	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3691.1	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #7	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3587.2	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #8	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3695.7	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TMS,isomer #9	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3638.1	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3725.7	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3684.6	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3666.8	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3673.3	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3563.6	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3515.8	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #4	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3636.5	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #4	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3591.4	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #5	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3579.2	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #5	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CC4)O1	3564.4	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #6	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3599.6	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #6	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3630.2	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #7	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3546.0	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TMS,isomer #7	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3601.3	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,4TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3579.7	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,4TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3588.7	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3523.9	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CC4)O1	3562.5	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TBDMS,isomer #1	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4016.6	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TBDMS,isomer #2	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	3996.8	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TBDMS,isomer #3	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	4051.0	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TBDMS,isomer #4	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3980.8	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,1TBDMS,isomer #5	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	3932.0	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #1	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4202.3	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4226.0	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4168.7	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #4	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4086.2	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #5	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4199.4	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #6	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4142.4	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #7	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4057.6	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #8	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	4126.9	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,2TBDMS,isomer #9	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO)C2CC4)O1	4084.4	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4379.9	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4343.0	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4322.0	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4374.4	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4221.6	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4037.0	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #4	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4261.5	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #4	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4076.8	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4215.7	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CC4)O1	4086.7	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #6	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4225.0	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #6	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4134.8	Standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #7	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4178.5	Semi standard non polar	33892256
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione,3TBDMS,isomer #7	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4149.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2113900000-5cb9b31088d4b7b546f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione GC-MS (2 TMS) - 70eV, Positive	splash10-0zfr-5300395000-1265ed7fdfbc87d3ab17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 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 - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 10V, Positive-QTOF	splash10-0a4r-0001900000-fce48a6cb4168a60f131	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 20V, Positive-QTOF	splash10-052r-1042900000-1cfda703b9138419e376	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 40V, Positive-QTOF	splash10-000i-0198000000-5d387d7400996e35534a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 10V, Negative-QTOF	splash10-00di-0000900000-4e55255dc5479f33a891	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 20V, Negative-QTOF	splash10-0fkc-1000900000-4fec62ab179e9e42f210	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 40V, Negative-QTOF	splash10-0a4i-2019300000-6b5956359a0ce54af336	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 10V, Negative-QTOF	splash10-00di-0000900000-91947a5f3574d4c5169f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 20V, Negative-QTOF	splash10-014i-2003900000-7e7a79a3ebeeae74a068	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 40V, Negative-QTOF	splash10-052f-9001700000-b3af1745e7927cacabc0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 10V, Positive-QTOF	splash10-05fr-0002900000-d83e8d4e75459f98b76c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 20V, Positive-QTOF	splash10-0aor-0024900000-6c473e67e0921feb9a51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 40V, Positive-QTOF	splash10-0ap3-9123800000-68622c7b7009df3b8779	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

FDB013743

KNApSAcK ID

Not Available

Chemspider ID

16161196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14634457

PDB ID

Not Available

ChEBI ID

168258

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione (HMDB0035112)

MOL for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

3D MOL for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

3D SDF for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

3D-SDF for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

PDB for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

3D PDB for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

SMILES for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

INCHI for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

Structure for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

3D Structure for HMDB0035112 ((3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra