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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:37:36 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037382

Secondary Accession Numbers

HMDB37382

Metabolite Identification

Common Name

(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one

Description

(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309452D          

 31 35  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
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 27  6  1  0  0  0  0
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 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 20  2  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0037382
     RDKit          3D
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one
 77 81  0  0  0  0  0  0  0  0999 V2000
    7.9111   -1.9119   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309452D          

 31 35  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0037382

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+

> <INCHI_KEY>
WNTCMDLOMSFFPE-VQHVLOKHSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.93240561635106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-3-en-2-one

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.228861346666667

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.851190189728356

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350561431857532

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
128.34339999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037382
     RDKit          3D
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one
 77 81  0  0  0  0  0  0  0  0999 V2000
    7.9111   -1.9119   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456   -0.8618   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845   -0.7729   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475    0.0376   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   -0.0729   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.8158   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    0.0095   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -0.6926    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    1.0018    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.7467   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    2.2379   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.4732    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    2.4139    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.8494    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    1.9271   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.2368   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.2853    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506   -0.3634   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    0.6202   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.6972    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -1.5749   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -1.2029   -2.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -2.6008   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -2.0993    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -0.6808    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.2226    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.3058    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -1.3543    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.8503    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.4440    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    0.3041    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -1.4171   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -2.6349   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.4874   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.7839    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -0.8697   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.5498    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    1.3639   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.6875   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.6658    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.0486    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -0.9043    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7617    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.0762   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    2.6474   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    2.1142   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    3.3259   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    3.3955    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.6676    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    2.0244    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    0.4670   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    2.2659    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    2.7237   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    1.9939   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    0.7086   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.9495    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939    0.1259   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523    0.7369   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    1.5610   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -1.7641    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -0.4271    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -0.0958    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -2.0043   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -1.0972   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -3.4420   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -3.0413   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -2.2112    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.7401    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.9781    2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    0.7467    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1689    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.8185    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.6725   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.6718    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.6837    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.3334    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.0701    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  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       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.909   8.767   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8    9                                                       
CONECT    8    7   19                                                       
CONECT    9    7   20                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12   14   21                                                       
CONECT   13   15   24                                                       
CONECT   14   12   27                                                       
CONECT   15   13   28                                                       
CONECT   16   17   26                                                       
CONECT   17   16   29                                                       
CONECT   18   28   29                                                       
CONECT   19    1    8   21                                                  
CONECT   20    2    9   30                                                  
CONECT   21   12   19   26                                                  
CONECT   22   10   25   28                                                  
CONECT   23   11   27   29                                                  
CONECT   24   13   25   31                                                  
CONECT   25    3    4   22   24                                             
CONECT   26    5   16   21   27                                             
CONECT   27    6   14   23   26                                             
CONECT   28   15   18   22   29                                             
CONECT   29   17   18   23   28                                             
CONECT   30   20                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0037382
HETATM    1  C1  UNL     1       7.911  -1.912  -1.823  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.146  -0.862  -0.801  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.285  -0.773  -0.290  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.047   0.038  -0.417  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.853  -0.073  -0.968  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.733   0.816  -0.602  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.551   0.010  -0.037  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.104  -0.693   1.179  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.488   1.002   0.282  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.098   1.747  -0.992  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.687   2.238  -0.743  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.161   1.473   0.459  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.012   2.414   1.633  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.137   0.849   0.037  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.188   1.927  -0.099  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.362   1.237  -0.812  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.941   0.285   0.213  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.151  -0.363  -0.428  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.821   0.620  -1.393  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.152  -0.697   0.628  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.777  -1.575  -1.239  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.054  -1.203  -2.377  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.013  -2.601  -0.463  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.459  -2.099   0.828  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.983  -0.681   0.784  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.340  -0.223   2.097  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.571  -0.306   0.858  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.486  -1.354   0.799  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.799  -0.850   0.213  1.00  0.00           C  
HETATM   30  C28 UNL     1       1.208   0.444   0.828  1.00  0.00           C  
HETATM   31  C29 UNL     1       1.357   0.304   2.327  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.846  -1.417  -2.821  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.739  -2.635  -1.841  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.990  -2.487  -1.598  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.259   0.784   0.327  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.753  -0.870  -1.714  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.107   1.550   0.119  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.438   1.364  -1.519  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.248  -0.687  -0.815  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.660  -1.666   1.397  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.068  -0.049   2.072  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.205  -0.904   1.026  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.906   1.762   0.973  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.063   1.076  -1.870  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.726   2.647  -1.148  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.051   2.114  -1.643  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.667   3.326  -0.509  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.429   3.396   1.304  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.034   2.668   1.988  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.650   2.024   2.404  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.972   0.467  -1.014  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.583   2.266   0.872  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.783   2.724  -0.731  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.097   1.994  -1.069  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.910   0.709  -1.670  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.361   0.950   1.026  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.794   0.126  -1.677  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.252   0.737  -2.319  1.00  0.00           H  
HETATM   59  H28 UNL     1      -6.089   1.561  -0.897  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.467  -1.764   0.606  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.765  -0.427   1.648  1.00  0.00           H  
HETATM   62  H31 UNL     1      -7.102  -0.096   0.533  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.736  -2.004  -1.624  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.636  -1.097  -3.167  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.707  -3.442  -0.226  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.239  -3.041  -1.133  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.157  -2.211   1.683  1.00  0.00           H  
HETATM   68  H37 UNL     1      -2.575  -2.740   1.084  1.00  0.00           H  
HETATM   69  H38 UNL     1      -2.141  -0.978   2.882  1.00  0.00           H  
HETATM   70  H39 UNL     1      -2.676   0.747   2.535  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.857  -2.169   0.127  1.00  0.00           H  
HETATM   72  H41 UNL     1      -0.295  -1.818   1.774  1.00  0.00           H  
HETATM   73  H42 UNL     1       0.712  -0.673  -0.895  1.00  0.00           H  
HETATM   74  H43 UNL     1       1.538  -1.672   0.303  1.00  0.00           H  
HETATM   75  H44 UNL     1       1.808  -0.684   2.563  1.00  0.00           H  
HETATM   76  H45 UNL     1       0.393   0.333   2.866  1.00  0.00           H  
HETATM   77  H46 UNL     1       2.057   1.070   2.738  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    4
CONECT    4    5    5   35
CONECT    5    6   36
CONECT    6    7   37   38
CONECT    7    8    9   39
CONECT    8   40   41   42
CONECT    9   10   30   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   14   30
CONECT   13   48   49   50
CONECT   14   15   27   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   25   56
CONECT   18   19   20   21
CONECT   19   57   58   59
CONECT   20   60   61   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   27
CONECT   26   27   69   70
CONECT   27   28
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31
CONECT   31   75   76   77
END

HMDB0037382
     RDKit          3D
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one
 77 81  0  0  0  0  0  0  0  0999 V2000
    7.9111   -1.9119   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456   -0.8618   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845   -0.7729   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475    0.0376   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   -0.0729   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.8158   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    0.0095   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -0.6926    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    1.0018    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.7467   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    2.2379   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.4732    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    2.4139    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.8494    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    1.9271   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.2368   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.2853    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506   -0.3634   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    0.6202   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.6972    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -1.5749   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -1.2029   -2.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -2.6008   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -2.0993    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -0.6808    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.2226    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.3058    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -1.3543    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.8503    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.4440    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    0.3041    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -1.4171   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -2.6349   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.4874   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.7839    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -0.8697   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.5498    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    1.3639   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.6875   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.6658    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.0486    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -0.9043    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7617    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.0762   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    2.6474   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    2.1142   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    3.3259   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    3.3955    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.6676    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    2.0244    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    0.4670   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    2.2659    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    2.7237   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    1.9939   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    0.7086   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.9495    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939    0.1259   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523    0.7369   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    1.5610   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -1.7641    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -0.4271    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -0.0958    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -2.0043   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -1.0972   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -3.4420   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -3.0413   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -2.2112    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.7401    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.9781    2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    0.7467    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1689    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.8185    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.6725   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.6718    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.6837    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.3334    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.0701    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  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  1  0
 12 13  1  0
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 15 16  1  0
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 25 26  1  0
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 27 28  1  0
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 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
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 11 46  1  0
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 13 48  1  0
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 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,23E)-3-Hydroxy-27-norcycloart-23-en-25-one	Generator
(3Β,23E)-3-hydroxy-27-norcycloart-23-en-25-one	Generator

Chemical Formula

C₂₉H₄₆O₂

Average Molecular Weight

426.6743

Monoisotopic Molecular Weight

426.349780716

IUPAC Name

(3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-3-en-2-one

Traditional Name

(3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-3-en-2-one

CAS Registry Number

132943-49-8

SMILES

CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

InChI Identifier

InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+

InChI Key

WNTCMDLOMSFFPE-VQHVLOKHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0037382)
Cell membrane (HMDB: HMDB0037382)

Biofluid or Excreta

Urine (HMDB: HMDB0037382)

Tissue substructure

Hepatic tissue (HMDB: HMDB0037382)

Cellular substructure

Extracellular (HMDB: HMDB0037382)
Membrane (HMDB: HMDB0037382)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037382)

Source

Endogenous

Endogenous (HMDB: HMDB0037382)

Plant

Plant (HMDB: HMDB0037382)

Animal

Animal (HMDB: HMDB0037382)

Exogenous

Food

Food (HMDB: HMDB0037382)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037382)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037382)

Cellular process

Cell signaling (HMDB: HMDB0037382)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037382)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037382)

Nutrient

Nutrient (HMDB: HMDB0037382)

Molecular messenger

Signaling molecule (HMDB: HMDB0037382)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037382)

Emulsifier (HMDB: HMDB0037382)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 143 °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	3.6e-05 g/L	ALOGPS
logP	5.71	ALOGPS
logP	6.23	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	128.34 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	246.931	30932474
DeepCCS	[M+Na]+	222.159	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	212.8	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one	CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3249.7	Standard polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one	CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3417.3	Standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one	CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3628.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,1TMS,isomer #1	CC(=O)/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	3606.4	Semi standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,1TMS,isomer #2	C=C(/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)O[Si](C)(C)C	3596.5	Semi standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,2TMS,isomer #1	C=C(/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C	3586.9	Semi standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,2TMS,isomer #1	C=C(/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C	3560.2	Standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,1TBDMS,isomer #1	CC(=O)/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	3821.6	Semi standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,1TBDMS,isomer #2	C=C(/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	3810.5	Semi standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,2TBDMS,isomer #1	C=C(/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4035.9	Semi standard non polar	33892256
(3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one,2TBDMS,isomer #1	C=C(/C=C/CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4071.7	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,23E)-3-Hydroxy-27-norcycloart-23-en-25-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-3049600000-c80fb1301d04fdbd4368	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one GC-MS (1 TMS) - 70eV, Positive	splash10-001i-4021900000-4e06716d5639a046277c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 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,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 10V, Positive-QTOF	splash10-0a6r-0004900000-c01030b7aaa087c696af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 20V, Positive-QTOF	splash10-0a4l-1019400000-fb0da2a217d13980e5d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 40V, Positive-QTOF	splash10-0f79-2139100000-363fc1c011b6af6b94fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 10V, Negative-QTOF	splash10-004i-0000900000-3a38d88eba9a81e46a02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 20V, Negative-QTOF	splash10-056r-0003900000-809254a308b20ec54352	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 40V, Negative-QTOF	splash10-0a4l-2009400000-19a98a8d484507582ffd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 10V, Negative-QTOF	splash10-004i-0001900000-164f5255e4edf47dc4fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 20V, Negative-QTOF	splash10-056r-0000900000-402638e554c37fee47dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 40V, Negative-QTOF	splash10-00fr-3002900000-781b46613ecfc0da5474	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 10V, Positive-QTOF	splash10-0006-9107600000-f2dd7dff2a29b745575e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 20V, Positive-QTOF	splash10-00ke-9035200000-36d2e86177ec89fa240f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one 40V, Positive-QTOF	splash10-052g-9133100000-864ac48843e0c196a26f	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

FDB016420

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752180

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one (HMDB0037382)

MOL for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

3D MOL for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

3D SDF for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

3D-SDF for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

PDB for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

3D PDB for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

SMILES for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

INCHI for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

Structure for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

3D Structure for HMDB0037382 ((3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra