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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:56:59 UTC

Update Date

2021-09-24 07:56:59 UTC

HMDB ID

HMDB0304197

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol

Description

4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol belongs to stigmastanes and derivatives class of compounds. Those 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. 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol can be found in a number of food items such as highbush blueberry, rubus (blackberry, raspberry), nopal, and oil-seed camellia, which makes 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131514092D          

 40 43  0  0  1  0            999 V2000
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 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 28 40  1  1  0  0  0
M  END

HMDB0304197
     RDKit          3D
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533007131514092D          

 40 43  0  0  1  0            999 V2000
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   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  1  0  0  0
 20  8  1  0  0  0  0
 21  7  2  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 10  2  0  0  0  0
 23 18  1  1  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 23  1  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  6  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  6  1  6  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 18  2  0  0  0  0
 28 32  1  6  0  0  0
 33  7  1  0  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 28 40  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304197

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C(/CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-,30+/m1/s1

> <INCHI_KEY>
YTPAERFJSRKUSQ-UHNXXBSUSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.44294016479847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
6.658933031666669

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.48059287786012

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.76695422568589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8966080902913918

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
135.77659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304197
     RDKit          3D
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.9643    2.9518   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.4706    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    1.1469    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    0.8178    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    0.0191    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.4709   -0.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3844    0.6758   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -0.4929   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.0120   -2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.5214   -2.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -1.2787   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -1.2847   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -2.0130   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -2.1294   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.1698    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -0.7716    0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0451   -1.9840   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114   -2.8476    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245    0.2994   -0.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7800    0.8686   -0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034    1.4123   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.8547   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.0007    0.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3226    0.8506    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.5632    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.4450    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.6553    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.6218   -0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4600   -1.5630    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515    0.2314    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568   -0.5703    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -0.7638   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    4.0507   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    2.5561   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    2.7438    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    3.1902    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.7235    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    0.2480    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -1.0603    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.0584    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    1.4799   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    1.1091   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    1.3840   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -0.3269   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.4933   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.3643   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    1.1165   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.2462   -3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.2826   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.3566   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -2.5745   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -3.1723   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -2.0886   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.6791    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -0.4831    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751   -2.1249   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421   -0.0798   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    1.5663    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    2.0634   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227    2.0311    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.7343   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.2281   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.8934    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    0.4858    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    0.8526    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.3216    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    0.2986    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    1.4458    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.2481    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.2999   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.3250    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.9910    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -2.1528    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    0.8405   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867   -1.4404    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -0.9825    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742    0.0278    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941   -1.5272   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.3015   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -1.3573   -0.9775 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
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 15  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  1
  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
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.287   3.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.229   3.938   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      14.243  -4.917   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      10.827  -2.696   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.803   3.396   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.449   0.026   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.505   2.629   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.842   1.676   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.706   2.489   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    1   21   33                                                  
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   26                                                       
CONECT   12   13   24                                                       
CONECT   13   12   25                                                       
CONECT   14   16   27                                                       
CONECT   15   17   28                                                       
CONECT   16   14   29                                                       
CONECT   17   15   30                                                       
CONECT   18   23   31                                                       
CONECT   19    2    3   21                                                  
CONECT   20    4    8   24   34                                             
CONECT   21    7    9   19                                                  
CONECT   22   10   25   27                                                  
CONECT   23   18   26   28   35                                             
CONECT   24   12   20   29   36                                             
CONECT   25   13   22   29   37                                             
CONECT   26   11   23   30   38                                             
CONECT   27   14   22   30   39                                             
CONECT   28   15   23   32   40                                             
CONECT   29    5   16   24   25                                             
CONECT   30    6   17   26   27                                             
CONECT   31   18                                                            
CONECT   32   28                                                            
CONECT   33    7                                                            
CONECT   34   20                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0304197
HETATM    1  C1  UNL     1       6.964   2.952  -0.180  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.722   2.471   0.434  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.464   1.147   0.616  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.197   0.818   1.236  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.155   0.019   0.594  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.474   0.471  -0.631  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.384   0.676  -1.788  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.349  -0.493  -0.999  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.696   0.012  -2.283  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.701  -0.521  -2.228  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.847  -1.279  -0.969  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.169  -1.285  -0.344  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.116  -2.013  -0.944  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.491  -2.129  -0.453  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.867  -1.170   0.623  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.308  -0.772   0.441  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.045  -1.984  -0.011  1.00  0.00           C  
HETATM   18  O1  UNL     1      -7.411  -2.848   0.767  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.525   0.299  -0.580  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.780   0.869  -0.346  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.503   1.412  -0.474  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.085   0.855  -0.507  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.919   0.001   0.718  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.323   0.851   1.905  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.535  -0.563   0.882  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.526   0.445   1.318  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.372   0.655   0.407  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.230  -0.622  -0.056  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.460  -1.563   1.109  1.00  0.00           C  
HETATM   30  C28 UNL     1       6.551   0.231   0.221  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.057  -0.570   1.422  1.00  0.00           C  
HETATM   32  C30 UNL     1       6.238  -0.764  -0.843  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.905   4.051  -0.302  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.064   2.556  -1.234  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.869   2.744   0.418  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.967   3.190   0.763  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.688   1.724   1.686  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.480   0.248   2.199  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.419  -1.060   0.446  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.318  -0.058   1.388  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.015   1.480  -0.396  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.865   1.109  -2.680  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.180   1.384  -1.554  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.717  -0.327  -2.131  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.756  -1.493  -1.236  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.286  -0.364  -3.133  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.636   1.116  -2.307  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.802  -1.246  -3.079  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.464   0.283  -2.362  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.531  -2.357  -1.083  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.885  -2.575  -1.867  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.605  -3.172  -0.040  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.179  -2.089  -1.326  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.817  -1.679   1.624  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.784  -0.483   1.421  1.00  0.00           H  
HETATM   56  H24 UNL     1      -7.275  -2.125  -1.060  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.542  -0.080  -1.618  1.00  0.00           H  
HETATM   58  H26 UNL     1      -7.646   1.566   0.348  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.638   2.063  -1.370  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.623   2.031   0.418  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.414   1.734  -0.513  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.997   0.228  -1.395  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.024   1.893   1.674  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.833   0.486   2.848  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.396   0.853   2.089  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.613  -1.322   1.716  1.00  0.00           H  
HETATM   67  H35 UNL     1      -1.168   0.299   2.374  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.059   1.446   1.383  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.388   1.248   0.974  1.00  0.00           H  
HETATM   70  H38 UNL     1      -0.732   1.300  -0.426  1.00  0.00           H  
HETATM   71  H39 UNL     1      -0.365  -2.325   1.108  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.330  -0.991   2.038  1.00  0.00           H  
HETATM   73  H41 UNL     1       1.379  -2.153   1.023  1.00  0.00           H  
HETATM   74  H42 UNL     1       7.414   0.841  -0.190  1.00  0.00           H  
HETATM   75  H43 UNL     1       6.387  -1.440   1.587  1.00  0.00           H  
HETATM   76  H44 UNL     1       8.046  -0.983   1.130  1.00  0.00           H  
HETATM   77  H45 UNL     1       7.074   0.028   2.335  1.00  0.00           H  
HETATM   78  H46 UNL     1       5.494  -1.527  -0.586  1.00  0.00           H  
HETATM   79  H47 UNL     1       6.096  -0.301  -1.848  1.00  0.00           H  
HETATM   80  H48 UNL     1       7.198  -1.357  -0.977  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   28   50
CONECT   12   13   13   25
CONECT   13   14   51
CONECT   14   15   52   53
CONECT   15   16   23   54
CONECT   16   17   19   55
CONECT   17   18   18   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   25
CONECT   24   63   64   65
CONECT   25   26   66
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29
CONECT   29   71   72   73
CONECT   30   31   32   74
CONECT   31   75   76   77
CONECT   32   78   79   80
END

HMDB0304197
     RDKit          3D
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.9643    2.9518   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.4706    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    1.1469    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    0.8178    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    0.0191    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.4709   -0.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3844    0.6758   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -0.4929   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.0120   -2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.5214   -2.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -1.2787   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -1.2847   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -2.0130   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -2.1294   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.1698    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -0.7716    0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0451   -1.9840   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114   -2.8476    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245    0.2994   -0.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7800    0.8686   -0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034    1.4123   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.8547   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.0007    0.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3226    0.8506    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.5632    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.4450    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.6553    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.6218   -0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4600   -1.5630    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515    0.2314    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568   -0.5703    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -0.7638   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    4.0507   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    2.5561   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    2.7438    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    3.1902    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.7235    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    0.2480    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -1.0603    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.0584    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    1.4799   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    1.1091   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    1.3840   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -0.3269   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.4933   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.3643   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    1.1165   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.2462   -3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.2826   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.3566   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -2.5745   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -3.1723   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -2.0886   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.6791    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -0.4831    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751   -2.1249   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421   -0.0798   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    1.5663    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    2.0634   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227    2.0311    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.7343   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.2281   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.8934    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    0.4858    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    0.8526    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.3216    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    0.2986    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    1.4458    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.2481    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.2999   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.3250    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.9910    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -2.1528    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    0.8405   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867   -1.4404    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -0.9825    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742    0.0278    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941   -1.5272   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.3015   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -1.3573   -0.9775 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
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  3 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 15  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  1
  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
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 19 57  1  6
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.712

Monoisotopic Molecular Weight

440.365430786

IUPAC Name

(2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

Traditional Name

(2S,5S,6S,15R)-5-hydroxy-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(/CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-,30+/m1/s1

InChI Key

YTPAERFJSRKUSQ-UHNXXBSUSA-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

Stigmastane-skeleton
Triterpenoid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Aldehyde
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

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
logP	6.82	ALOGPS
logP	6.66	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-2.9	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	6	ChemAxon
Refractivity	135.78 m³·mol⁻¹	ChemAxon
Polarizability	54.44 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
AllCCS	[M+H]+	213.591	32859911
AllCCS	[M+H-H2O]+	211.786	32859911
AllCCS	[M+Na]+	215.719	32859911
AllCCS	[M+NH4]+	215.247	32859911
AllCCS	[M-H]-	210.682	32859911
AllCCS	[M+Na-2H]-	212.941	32859911
AllCCS	[M+HCOO]-	215.579	32859911
DeepCCS	[M-2H]-	242.346	30932474
DeepCCS	[M+Na]+	216.234	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol,2TMS,isomer #1	C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3609.6	Semi standard non polar	33892256
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol,2TMS,isomer #1	C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3557.9	Standard non polar	33892256
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol,2TMS,isomer #1	C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3779.0	Standard polar	33892256
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol,2TBDMS,isomer #1	C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	4027.8	Semi standard non polar	33892256
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol,2TBDMS,isomer #1	C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	4048.0	Standard non polar	33892256
4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol,2TBDMS,isomer #1	C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3963.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 10V, Positive-QTOF	splash10-00dl-0002900000-7875fc92c4c1cc3b7ec7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 20V, Positive-QTOF	splash10-0097-8229800000-006b14756e32449ac8ba	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 40V, Positive-QTOF	splash10-05vk-9166200000-01c52d2504446a7b322e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 10V, Negative-QTOF	splash10-000i-0000900000-bfabfe67b4b129d9d5b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 20V, Negative-QTOF	splash10-000i-0001900000-a478173b08aedd79342e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 40V, Negative-QTOF	splash10-074m-4008900000-81dde436bf923328a459	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 10V, Positive-QTOF	splash10-01ot-0009800000-6f381b6eb22cdc6ece5e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 20V, Positive-QTOF	splash10-01p9-3019700000-0496cfbfae49b432247b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 40V, Positive-QTOF	splash10-06si-9134000000-b1d7c15f0b8a401bbc5f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 10V, Negative-QTOF	splash10-000i-0000900000-3b151e71e1c5098aed53	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 20V, Negative-QTOF	splash10-000i-0001900000-660b0858462caf3f339f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol 40V, Negative-QTOF	splash10-0002-0009100000-1d74d7dddbadaa9030a1	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030532

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

50986208

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

Not Available

Showing metabocard for 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol (HMDB0304197)

MOL for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

3D MOL for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

3D SDF for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

3D-SDF for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

PDB for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

3D PDB for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

SMILES for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

INCHI for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

Structure for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

3D Structure for HMDB0304197 (4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra