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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:39 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030894

Secondary Accession Numbers

HMDB30894

Metabolite Identification

Common Name

(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol

Description

(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-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 (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 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 05061305352D          

 32 35  0  0  0  0            999 V2000
    6.2078   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 28  1  0  0  0  0
M  END

HMDB0030894
     RDKit          3D
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061305352D          

 32 35  0  0  0  0            999 V2000
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 22  5  1  0  0  0  0
 23  9  1  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  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  2  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>
HMDB0030894

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)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/h21-25,28,32H,2,9-19H2,1,3-8H3

> <INCHI_KEY>
UULZCTIPCNJXAT-UHFFFAOYSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.88972484131101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylhept-6-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
8.118193102666666

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957246070234053

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0679005688796241

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
138.22369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylhept-6-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030894
     RDKit          3D
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.4733    1.6348    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    0.6274    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -0.4014    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412    0.2786    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    0.3947   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.0563   -2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.1190   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    1.2588    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.0782    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -1.0190    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.5319    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.7202    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.1228   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -0.8223   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.9638   -2.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -0.6043   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    0.4648    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.6104    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.9613    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.2582   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.2204   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.5836    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.6090    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    1.2664   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408    1.4071   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    0.4046   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615    0.0657   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.8841    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -1.6236   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -0.6953    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -1.8830    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.7247   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    1.7087    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    2.4422    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058   -0.4462    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -0.0603    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -1.3998    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -0.8062    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136   -0.2303   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.4445   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568   -0.4502   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    0.9534   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -0.6333   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.9720   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    2.1721   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.0063    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    1.8016    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    0.4470    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -0.6774    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.5085    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.8953    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.9044   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.4403    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -2.5662    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.8023   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.6956    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -2.0548   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.4654   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.6604   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    2.1086   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    2.3450    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.7408    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    0.2620    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.1597   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.0441   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    2.2983   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.3489    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    2.6213    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    1.5153    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    2.3163   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.8443   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198    1.3666   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    2.4290   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    0.8130    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5936   -0.3061    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.5073    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144   -0.9286   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246   -1.9124   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   -2.5628   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -0.6710    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -1.9515    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -2.8392    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -2.6634   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.4247   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 30 22  1  0
 20 14  1  0
 32 16  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 31 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      11.588  -2.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.898  -6.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.588  -5.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.518  -3.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.548 -11.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.123  -6.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.574  -5.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.531  -9.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.128  -2.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.208  -5.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.438  -3.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.619 -10.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.155 -10.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.892  -7.952   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.659  -6.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.052  -7.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.588  -7.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.036  -8.982   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.194  -5.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.128  -5.211   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.748  -5.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.228 -10.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.898  -3.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.518  -6.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.764  -9.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.979  -7.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.834  -8.688   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.373  -9.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.443  -8.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.049  -6.706   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.370  -8.212   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.837  -9.561   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    HMDB0030894
HETATM    1  C1  UNL     1       6.473   1.635   1.911  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.457   0.627   1.099  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.565  -0.401   1.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.541   0.279   0.006  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.423   0.395  -1.271  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.609   0.056  -2.490  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.364   1.119  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.295   1.259   0.760  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.520   0.078   1.188  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.332  -1.019   1.819  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.591  -0.532   0.208  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.919  -1.720   0.885  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.084  -2.123  -0.170  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.509  -0.822  -0.762  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.352  -0.964  -2.283  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.924  -0.604  -0.488  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.495   0.465   0.026  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.558   1.610   0.322  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.314   0.961   0.877  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.410   0.258  -0.229  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.666   1.220  -1.345  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.958   0.584   0.311  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.056   1.609   1.455  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.563   1.266  -0.887  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.041   1.407  -0.837  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.753   0.405  -0.010  1.00  0.00           C  
HETATM   27  O1  UNL     1      -7.961   0.066  -0.665  1.00  0.00           O  
HETATM   28  C27 UNL     1      -5.997  -0.884   0.154  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.042  -1.624  -1.153  1.00  0.00           C  
HETATM   30  C29 UNL     1      -4.600  -0.695   0.691  1.00  0.00           C  
HETATM   31  C30 UNL     1      -3.726  -1.883   0.422  1.00  0.00           C  
HETATM   32  C31 UNL     1      -2.873  -1.725  -0.824  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.225   1.709   2.683  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.780   2.442   1.850  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.806  -0.446   2.425  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.491  -0.060   0.826  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.258  -1.400   1.028  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.307  -0.806   0.161  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.314  -0.230  -1.184  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.765   1.444  -1.375  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.257  -0.450  -3.248  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.121   0.953  -2.948  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.807  -0.633  -2.185  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.943   0.972  -1.299  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.806   2.172  -0.381  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.572   2.006   0.321  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.686   1.802   1.642  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.850   0.447   2.032  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.254  -0.677   2.327  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.751  -1.508   2.673  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.481  -1.895   1.150  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.127  -0.904  -0.663  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.448  -1.440   1.848  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.568  -2.566   1.062  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.431  -2.802  -0.880  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.869  -2.696   0.329  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.418  -2.055  -2.565  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.155  -0.465  -2.829  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.674  -0.660  -2.604  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.391   2.109  -0.649  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.981   2.345   1.002  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.267   1.741   1.382  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.666   0.262   1.675  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.127   1.160  -2.149  1.00  0.00           H  
HETATM   65  H33 UNL     1       1.619   1.044  -1.884  1.00  0.00           H  
HETATM   66  H34 UNL     1       0.605   2.298  -1.019  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.285   1.349   2.207  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.998   2.621   1.060  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.031   1.515   1.977  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.137   2.316  -0.881  1.00  0.00           H  
HETATM   71  H39 UNL     1      -4.204   0.844  -1.857  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.420   1.367  -1.894  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.360   2.429  -0.477  1.00  0.00           H  
HETATM   74  H42 UNL     1      -7.098   0.813   0.986  1.00  0.00           H  
HETATM   75  H43 UNL     1      -8.594  -0.306   0.011  1.00  0.00           H  
HETATM   76  H44 UNL     1      -6.604  -1.507   0.877  1.00  0.00           H  
HETATM   77  H45 UNL     1      -5.814  -0.929  -1.974  1.00  0.00           H  
HETATM   78  H46 UNL     1      -7.125  -1.912  -1.305  1.00  0.00           H  
HETATM   79  H47 UNL     1      -5.485  -2.563  -1.167  1.00  0.00           H  
HETATM   80  H48 UNL     1      -4.738  -0.671   1.818  1.00  0.00           H  
HETATM   81  H49 UNL     1      -2.980  -1.951   1.269  1.00  0.00           H  
HETATM   82  H50 UNL     1      -4.272  -2.839   0.448  1.00  0.00           H  
HETATM   83  H51 UNL     1      -2.372  -2.663  -1.042  1.00  0.00           H  
HETATM   84  H52 UNL     1      -3.444  -1.425  -1.708  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3    4
CONECT    3   35   36   37
CONECT    4    5    7   38
CONECT    5    6   39   40
CONECT    6   41   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   11   48
CONECT   10   49   50   51
CONECT   11   12   20   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   16   20
CONECT   15   57   58   59
CONECT   16   17   17   32
CONECT   17   18   22
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21
CONECT   21   64   65   66
CONECT   22   23   24   30
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   30   76
CONECT   29   77   78   79
CONECT   30   31   80
CONECT   31   32   81   82
CONECT   32   83   84
END

HMDB0030894
     RDKit          3D
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol
 84 87  0  0  0  0  0  0  0  0999 V2000
    6.4733    1.6348    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    0.6274    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -0.4014    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412    0.2786    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    0.3947   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.0563   -2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.1190   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    1.2588    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.0782    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -1.0190    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.5319    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.7202    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.1228   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -0.8223   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.9638   -2.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -0.6043   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    0.4648    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.6104    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.9613    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.2582   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.2204   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.5836    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.6090    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    1.2664   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408    1.4071   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    0.4046   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615    0.0657   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.8841    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -1.6236   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -0.6953    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -1.8830    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.7247   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    1.7087    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    2.4422    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058   -0.4462    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -0.0603    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -1.3998    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -0.8062    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136   -0.2303   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.4445   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568   -0.4502   -3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    0.9534   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -0.6333   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.9720   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    2.1721   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.0063    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    1.8016    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    0.4470    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -0.6774    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.5085    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.8953    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.9044   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.4403    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -2.5662    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.8023   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.6956    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -2.0548   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.4654   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.6604   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    2.1086   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    2.3450    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.7408    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    0.2620    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.1597   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.0441   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    2.2983   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.3489    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    2.6213    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    1.5153    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    2.3163   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.8443   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198    1.3666   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    2.4290   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    0.8130    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5936   -0.3061    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.5073    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144   -0.9286   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246   -1.9124   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   -2.5628   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -0.6710    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -1.9515    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -2.8392    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -2.6634   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.4247   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 30 22  1  0
 20 14  1  0
 32 16  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 31 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,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol	Generator
(3Β,4α,5α,24S)-4,14-dimethylstigmasta-8,25-dien-3-ol	Generator

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

14-(5-ethyl-6-methylhept-6-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

Traditional Name

14-(5-ethyl-6-methylhept-6-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

CAS Registry Number

80735-22-4

SMILES

CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)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/h21-25,28,32H,2,9-19H2,1,3-8H3

InChI Key

UULZCTIPCNJXAT-UHFFFAOYSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030894)
Cell membrane (HMDB: HMDB0030894)

Biofluid or Excreta

Urine (HMDB: HMDB0030894)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030894)

Cellular substructure

Extracellular (HMDB: HMDB0030894)
Membrane (HMDB: HMDB0030894)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030894)

Source

Endogenous

Endogenous (HMDB: HMDB0030894)

Plant

Plant (HMDB: HMDB0030894)

Animal

Animal (HMDB: HMDB0030894)

Exogenous

Food

Food (HMDB: HMDB0030894)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030894)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030894)

Cellular process

Cell signaling (HMDB: HMDB0030894)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030894)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030894)

Molecular messenger

Signaling molecule (HMDB: HMDB0030894)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030894)

Emulsifier (HMDB: HMDB0030894)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 130 °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	0.00032 g/L	ALOGPS
logP	7.64	ALOGPS
logP	8.12	ChemAxon
logS	-6.2	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	6	ChemAxon
Refractivity	138.22 m³·mol⁻¹	ChemAxon
Polarizability	56.89 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.01	31661259
DarkChem	[M-H]-	201.651	31661259
DeepCCS	[M-2H]-	247.442	30932474
DeepCCS	[M+Na]+	222.67	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.9	32859911
AllCCS	[M+Na]+	218.4	32859911
AllCCS	[M-H]-	210.6	32859911
AllCCS	[M+Na-2H]-	213.1	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol	CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)=C	2859.8	Standard polar	33892256
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol	CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)=C	3380.7	Standard non polar	33892256
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol	CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)=C	3421.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol,1TMS,isomer #1	C=C(C)C(CC)CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)C1CC3	3500.8	Semi standard non polar	33892256
(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol,1TBDMS,isomer #1	C=C(C)C(CC)CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C1CC3	3735.5	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,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-3004900000-8551b37bb930e62dbe97	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-001j-4002900000-d7a3cd441be773bb9c09	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-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,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 10V, Positive-QTOF	splash10-006x-0002900000-65235ef6b4a32f8f3bee	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 20V, Positive-QTOF	splash10-0097-4219300000-66813c781d0af8df8f25	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 40V, Positive-QTOF	splash10-05mk-9257400000-120819a89d17736c99d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-52b392e3d63893810d3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-2ebbc169b2a5dfed739f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 40V, Negative-QTOF	splash10-00di-2003900000-639b04cb19adc7af20b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 20V, Negative-QTOF	splash10-000i-0000900000-f48aed40bd8781006296	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 40V, Negative-QTOF	splash10-0079-0002900000-0e4c8ba0986b1b8ddee5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 10V, Positive-QTOF	splash10-000t-7539500000-afb20f8eb4ac670bda19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 20V, Positive-QTOF	splash10-001m-9211000000-93fee80e9ea67b14dc22	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol 40V, Positive-QTOF	splash10-08gm-9621000000-38f417fbfd739b2a3ebd	2021-09-25	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

FDB002858

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

86014128

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,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol (HMDB0030894)

MOL for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D MOL for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D SDF for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D-SDF for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

PDB for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D PDB for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

SMILES for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

INCHI for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

Structure for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D Structure for HMDB0030894 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra