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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:59:04 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034190

Secondary Accession Numbers

HMDB34190

Metabolite Identification

Common Name

(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol

Description

(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review a small amount of articles have been published on (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol.

Structure

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


  Mrv0541 05061307382D          

 32 35  0  0  0  0            999 V2000
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 32 28  1  0  0  0  0
M  END

HMDB0034190
     RDKit          3D
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307382D          

 32 35  0  0  0  0            999 V2000
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 22  5  1  0  0  0  0
 23  9  2  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  2  0  0  0  0
 27 13  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31  8  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034190

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,15,20-22,24-25,27-28,32H,10-14,16-19H2,1-8H3/b23-9-

> <INCHI_KEY>
ZIZODWXWMZVEEM-AQHIEDMUSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
57.379110431582475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
8.103917256999999

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.9572524508664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0678977779910372

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
139.56279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5Z)-5-isopropylhept-5-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034190
     RDKit          3D
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.8808    1.0542   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    1.1002   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    0.3009    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    0.4890    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.6610    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.0714   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -1.4457   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -0.0818   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.5975   -2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -0.2412   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.6729   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    2.0570   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    0.6567   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    1.8464   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052    1.8136   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.6268   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    0.9449    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562    1.9865    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546   -0.2480    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874    0.1231    3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -1.3164    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -1.7428    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.6441   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -1.1375   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.5185   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -1.3478    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.2461    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.0723   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.9765    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.7411    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607   -1.2469    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510   -0.4385    2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.4700   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.8433   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.1524   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.8588   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.6446    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    1.4596    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.6141    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.4995    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -2.0638   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -2.2174   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -1.9909   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.6423   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    0.9127   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.1217   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.6996   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.1546   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    0.2637   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    2.5682   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    2.6957   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    2.0462   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    0.6241   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    2.8161   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.6862    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    2.7713   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.7372   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.5274   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    1.2873    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540    1.9229    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2075    1.7397    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795    2.9949    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -0.6350    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584   -0.5922    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -0.8305    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -2.1721    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -1.9391    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -2.6702    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -0.2683   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -1.6766   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -1.8496   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -2.2084    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.0850   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4826    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    1.7853    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.5053    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    0.4026    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -1.7019    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -0.6013    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -1.7927   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -2.1447    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538    0.6573    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661   -1.0725    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.6410    3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 13  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  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      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.348  -1.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.123  -0.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.574  -4.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.402   0.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9    1   23                                                       
CONECT   10   11   21                                                       
CONECT   11   10   23                                                       
CONECT   12   13   25                                                       
CONECT   13   12   27                                                       
CONECT   14   18   24                                                       
CONECT   15   19   26                                                       
CONECT   16   17   28                                                       
CONECT   17   16   29                                                       
CONECT   18   14   31                                                       
CONECT   19   15   30                                                       
CONECT   20    2    3   23                                                  
CONECT   21    4   10   24                                                  
CONECT   22    5   25   28                                                  
CONECT   23    9   11   20                                                  
CONECT   24   14   21   30                                                  
CONECT   25   12   22   29                                                  
CONECT   26   15   27   29                                                  
CONECT   27   13   26   31                                                  
CONECT   28   16   22   32                                                  
CONECT   29    6   17   25   26                                             
CONECT   30    7   19   24   31                                             
CONECT   31    8   18   27   30                                             
CONECT   32   28                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0034190
HETATM    1  C1  UNL     1       6.881   1.054  -0.961  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.606   1.100  -0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.244   0.301   0.695  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.860   0.489   1.311  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.971  -0.661   1.142  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.495  -1.071  -0.187  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.587  -1.446  -1.133  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.534  -0.082  -0.804  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.148  -0.597  -2.200  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.296  -0.241  -2.404  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.651   0.673  -1.248  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.206   2.057  -1.633  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.102   0.657  -1.070  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.734   1.846  -0.404  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.205   1.814  -0.848  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.917   0.627  -0.261  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.337   0.945   1.160  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.456   1.986   1.155  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.955  -0.248   1.860  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.387   0.123   3.109  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.855  -1.316   1.920  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.673  -1.743   0.487  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.155  -0.644  -0.389  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.434  -1.138  -1.830  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.671  -0.519  -0.356  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.853  -1.348   0.208  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.371  -1.246   0.212  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.198   0.072  -0.150  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.252   0.977   1.047  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.070  -0.741   1.281  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.261  -1.247   0.556  1.00  0.00           C  
HETATM   32  C31 UNL     1       6.351  -0.438   2.767  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.746   1.470  -0.385  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.804   1.843  -1.806  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.134   0.152  -1.527  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.831   1.859  -0.563  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.124   0.645   2.410  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.473   1.460   0.998  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.454  -1.614   1.609  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.081  -0.499   1.834  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.920  -2.064  -0.033  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.185  -2.217  -1.889  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.401  -1.991  -0.642  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.999  -0.642  -1.742  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.992   0.913  -0.935  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.803  -0.122  -2.958  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.251  -1.700  -2.258  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.953  -1.155  -2.331  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.457   0.264  -3.384  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.014   2.568  -2.202  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.069   2.696  -0.797  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.677   2.046  -2.335  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.563   0.624  -2.112  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.338   2.816  -0.658  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.823   1.686   0.712  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.624   2.771  -0.564  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.198   1.737  -1.947  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.870   0.527  -0.823  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.502   1.287   1.797  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.954   1.923   2.129  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.207   1.740   0.375  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.080   2.995   0.913  1.00  0.00           H  
HETATM   63  H31 UNL     1      -6.813  -0.635   1.254  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.758  -0.592   3.648  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.980  -0.830   2.355  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.242  -2.172   2.481  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.728  -1.939   0.118  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.146  -2.670   0.323  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.537  -0.268  -2.496  1.00  0.00           H  
HETATM   70  H38 UNL     1      -5.397  -1.677  -1.838  1.00  0.00           H  
HETATM   71  H39 UNL     1      -3.646  -1.850  -2.113  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.249  -2.208   0.738  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.034  -2.085  -0.421  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.031  -1.483   1.254  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.542   1.785   0.974  1.00  0.00           H  
HETATM   76  H44 UNL     1       1.170   1.505   1.233  1.00  0.00           H  
HETATM   77  H45 UNL     1      -0.052   0.403   1.935  1.00  0.00           H  
HETATM   78  H46 UNL     1       5.415  -1.702   1.404  1.00  0.00           H  
HETATM   79  H47 UNL     1       8.119  -0.601   0.458  1.00  0.00           H  
HETATM   80  H48 UNL     1       6.943  -1.793  -0.379  1.00  0.00           H  
HETATM   81  H49 UNL     1       7.700  -2.145   1.157  1.00  0.00           H  
HETATM   82  H50 UNL     1       6.554   0.657   2.866  1.00  0.00           H  
HETATM   83  H51 UNL     1       7.166  -1.072   3.133  1.00  0.00           H  
HETATM   84  H52 UNL     1       5.459  -0.641   3.390  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   36
CONECT    3    4   30
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   28   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   28
CONECT   12   50   51   52
CONECT   13   14   25   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   23   58
CONECT   17   18   19   59
CONECT   18   60   61   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25
CONECT   24   69   70   71
CONECT   25   26   26
CONECT   26   27   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0034190
     RDKit          3D
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.8808    1.0542   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    1.1002   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    0.3009    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    0.4890    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.6610    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.0714   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -1.4457   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -0.0818   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.5975   -2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -0.2412   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.6729   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    2.0570   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    0.6567   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    1.8464   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052    1.8136   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.6268   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    0.9449    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562    1.9865    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546   -0.2480    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874    0.1231    3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -1.3164    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -1.7428    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.6441   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -1.1375   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.5185   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -1.3478    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.2461    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.0723   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.9765    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.7411    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607   -1.2469    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510   -0.4385    2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.4700   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.8433   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.1524   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.8588   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.6446    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    1.4596    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.6141    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.4995    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -2.0638   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -2.2174   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -1.9909   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.6423   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    0.9127   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.1217   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.6996   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.1546   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    0.2637   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    2.5682   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    2.6957   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    2.0462   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    0.6241   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    2.8161   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.6862    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    2.7713   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.7372   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.5274   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    1.2873    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540    1.9229    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2075    1.7397    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795    2.9949    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133   -0.6350    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584   -0.5922    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -0.8305    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -2.1721    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -1.9391    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -2.6702    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -0.2683   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -1.6766   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -1.8496   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -2.2084    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.0850   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4826    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    1.7853    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.5053    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    0.4026    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -1.7019    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -0.6013    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -1.7927   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -2.1447    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538    0.6573    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661   -1.0725    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.6410    3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 13  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,4a,5a,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol	Generator
(3Β,4α,5α,24(28)Z)-4,14-dimethylstigmasta-9(11),24(28)-dien-3-ol	Generator

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

Traditional Name

14-[(5Z)-5-isopropylhept-5-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

CAS Registry Number

123086-83-9

SMILES

C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C

InChI Identifier

InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,15,20-22,24-25,27-28,32H,10-14,16-19H2,1-8H3/b23-9-

InChI Key

ZIZODWXWMZVEEM-AQHIEDMUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034190)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034190)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034190)

Source

Endogenous

Endogenous (HMDB: HMDB0034190)

Plant

Fabaceae (HMDB: HMDB0034190)

Animal

Animal (HMDB: HMDB0034190)

Exogenous

Food

Food (HMDB: HMDB0034190)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0034190)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034190)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034190)

Lipid metabolism pathway (HMDB: HMDB0034190)

Cellular process

Cell signaling (HMDB: HMDB0034190)

Biochemical process

Lipid transport (HMDB: HMDB0034190)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034190)

Molecular messenger

Signaling molecule (HMDB: HMDB0034190)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034190)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.6e-05 g/L	ALOGPS
logP	8.32	ALOGPS
logP	8.1	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.56 m³·mol⁻¹	ChemAxon
Polarizability	57.38 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	205.511	31661259
DarkChem	[M-H]-	201.354	31661259
DeepCCS	[M-2H]-	248.082	30932474
DeepCCS	[M+Na]+	223.311	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	216.1	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol	C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C	3098.6	Standard polar	33892256
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol	C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C	3609.0	Standard non polar	33892256
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol	C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C	3437.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol,1TMS,isomer #1	C/C=C(/CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)CCC4(C)C3=CCC12C)C(C)C	3516.2	Semi standard non polar	33892256
(3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol,1TBDMS,isomer #1	C/C=C(/CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3=CCC12C)C(C)C	3747.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-1005900000-afb7d9f37bb78c7eea31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-000t-2001900000-bf4d037ea9deb1cf3785	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 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,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 10V, Positive-QTOF	splash10-00dl-0002900000-f102a52b6d16b0a8e12a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 20V, Positive-QTOF	splash10-0095-5229300000-1a2fc432f1fd890ac1e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 40V, Positive-QTOF	splash10-0frt-9147300000-0df80e53ff7eae16ec1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-9023eec8b578fa8dcd3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-be644c278ee03382b0e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 40V, Negative-QTOF	splash10-00di-3003900000-00a5c7f7178a091e67af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-211f179674261b0fdd6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 40V, Negative-QTOF	splash10-0079-0001900000-608b1ef50efb487ffb7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 10V, Positive-QTOF	splash10-03di-1918600000-b1c4f0a0bf89ec7a8d17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 20V, Positive-QTOF	splash10-053s-9211100000-826cb673f380da85d9cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol 40V, Positive-QTOF	splash10-0bu4-9712000000-cc344701627ecac3244a	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

FDB012484

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

131751533

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,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol (HMDB0034190)

MOL for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

3D MOL for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

3D SDF for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

3D-SDF for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

PDB for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

3D PDB for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

SMILES for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

INCHI for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

Structure for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

3D Structure for HMDB0034190 ((3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra