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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:53:36 UTC

Update Date

2021-09-24 07:53:37 UTC

HMDB ID

HMDB0304190

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol

Description

4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol can be found in a number of food items such as wheat, garlic, fox grape, and almond, which makes 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-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          

 39 43  0  0  1  0            999 V2000
   10.1873   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 21 35  1  6  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 25 39  1  1  0  0  0
M  CHG  1  34  -1
M  END

HMDB0304190
     RDKit          3D
4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en...
 83 87  0  0  0  0  0  0  0  0999 V2000
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 34 81  1  0
 34 82  1  0
 34 83  1  0
M  CHG  1  25  -1
M  END


  Mrv1533007131514092D          

 39 43  0  0  1  0            999 V2000
   10.1873   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6752    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1471    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1116    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8631    1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    2.5962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2292   -1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  1  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 27  5  1  6  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  1  0  0  0
 28 14  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  6  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  1  0  0  0
 30 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 25 32  1  6  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 21 35  1  6  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 25 39  1  1  0  0  0
M  CHG  1  34  -1
M  END
> <DATABASE_ID>
HMDB0304190

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22?,23?,24?,25+,27-,28+,29+,30?,31?/m1/s1

> <INCHI_KEY>
RLRGKMMFFVWPHT-IJTKOOHQSA-M

> <FORMULA>
C31H49O3

> <MOLECULAR_WEIGHT>
469.731

> <EXACT_MASS>
469.368719018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.179313134777004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S,12S,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
7.084307745000002

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.717053632354325

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.563057846231323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037570665162268

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
148.06359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S,12S,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304190
     RDKit          3D
4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en...
 83 87  0  0  0  0  0  0  0  0999 V2000
    6.4013    0.3211    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -0.2874    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.3097    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    1.5088    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4668   -0.7202 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3408    1.0531   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    0.5312   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    0.5443   -2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.5077   -2.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    1.1557   -1.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1668    2.6249   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    0.6854   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.0245   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    0.0648   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    0.0222   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    0.5463    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.0872    2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -0.4453    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -1.1240    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1792   -2.3228    1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080   -1.3254    0.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8527   -2.4536    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -1.6130   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -2.6309   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -0.7778   -1.2205 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0764    2.0538    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    1.0645    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    1.0896    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.2277    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.5708   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3481   -0.9098   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -1.7788    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -2.0116    2.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -2.5107    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    1.3678    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.1866    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    0.5125    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.5167    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    2.2116    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.1254    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.5165   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.7637   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.2277   -2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.0324   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.5012   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -0.2925   -3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    1.5025   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    1.1647   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -0.4759   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    3.1853   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    2.9170   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    2.9236   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.4447   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.7518   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    2.0733   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.2936   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.9530   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    0.7217   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.0054    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.6275    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -1.1783    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.4392    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -0.4348    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481   -2.1896    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.2620   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.2117   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -2.9695    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    2.6218   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    2.5470    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.9680    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.2113    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.7698    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    2.2971    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -1.3547    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.4509   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.0027    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -2.0715    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.0467    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -2.4408    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -2.7184    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -2.0939   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -2.4873    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -3.5785    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  6
 23 24  2  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
  2 32  1  0
 32 33  1  0
 32 34  1  0
 30  7  1  0
 30 10  1  0
 27 12  1  0
 21 15  1  0
 27 16  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  6
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
M  CHG  1  25  -1
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      19.016  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.910  -4.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.126  -0.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.969  -2.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.737  -1.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.173   2.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.146   2.992   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.020  -2.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.075  -1.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.502   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.986   3.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.032   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.008  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.757   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.524  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.072  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.556  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.040  -0.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.491  -3.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.545  -2.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.549  -1.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.604  -0.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.026   1.405   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.994   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.485   1.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.008   3.664   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.065  -0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.542   1.134   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.478   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.517   0.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.033   0.228   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.969   1.312   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.525   3.928   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.021   4.846   0.000  0.00  0.00           O-1
HETATM   35  H   UNK     0      13.494  -2.696   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      13.116   0.026   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.549  -0.043   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.471   3.396   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.962   2.489   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   14   22                                                       
CONECT   13   15   25                                                       
CONECT   14   12   28                                                       
CONECT   15   13   30                                                       
CONECT   16   17   27                                                       
CONECT   17   16   31                                                       
CONECT   18   30   31                                                       
CONECT   19    1    2   20                                                  
CONECT   20    3    8   19                                                  
CONECT   21    4    9   22   35                                             
CONECT   22   12   21   27   36                                             
CONECT   23   10   28   31   37                                             
CONECT   24   11   29   30   38                                             
CONECT   25   13   29   32   39                                             
CONECT   26   29   33   34                                                  
CONECT   27    5   16   22   28                                             
CONECT   28    6   14   23   27                                             
CONECT   29    7   24   25   26                                             
CONECT   30   15   18   24   31                                             
CONECT   31   17   18   23   30                                             
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0304190
HETATM    1  C1  UNL     1       6.401   0.321   0.603  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.340  -0.287   1.101  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.035   0.310   1.409  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.587   1.509   0.699  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.197   1.467  -0.720  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.341   1.053  -1.622  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.055   0.531  -0.992  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.747   0.544  -2.512  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.258   0.508  -2.643  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.207   1.156  -1.361  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.167   2.625  -1.473  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.551   0.685  -0.936  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.646   1.024  -1.926  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.757   0.065  -1.660  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.203   0.022  -0.229  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.259   0.546   0.770  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.439  -0.087   2.119  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.838  -0.445   2.463  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.610  -1.124   1.375  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.179  -2.323   1.754  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.808  -1.325   0.114  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.853  -2.454   0.182  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.807  -1.613  -0.976  1.00  0.00           C  
HETATM   24  O2  UNL     1      -5.695  -2.631  -1.707  1.00  0.00           O  
HETATM   25  O3  UNL     1      -6.885  -0.778  -1.221  1.00  0.00           O1-
HETATM   26  C23 UNL     1      -3.076   2.054   0.673  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.956   1.064   0.427  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.880   1.090   1.447  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.523   1.228   0.933  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.782   0.571  -0.368  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.348  -0.910  -0.139  1.00  0.00           C  
HETATM   32  C29 UNL     1       5.537  -1.779   1.387  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.314  -2.012   2.862  1.00  0.00           C  
HETATM   34  C31 UNL     1       4.526  -2.511   0.551  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.361   1.368   0.383  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.329  -0.187   0.399  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.085   0.513   2.542  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.250  -0.517   1.396  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.555   2.212   0.704  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.957   2.125   1.380  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.965   2.517  -1.031  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.170   1.764  -1.519  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.021   1.228  -2.720  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.681   0.032  -1.508  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.530  -0.501  -0.864  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.189  -0.293  -3.040  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.077   1.502  -2.968  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.116   1.165  -3.475  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.188  -0.476  -2.800  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.378   3.185  -0.566  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.797   2.917  -1.972  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.954   2.924  -2.217  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.512  -0.445  -0.980  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.223   0.752  -2.939  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.907   2.073  -1.984  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.596   0.294  -2.363  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.412  -0.953  -1.937  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.102   0.722  -0.198  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.801  -1.005   2.241  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.062   0.628   2.879  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.791  -1.178   3.322  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.370   0.439   2.895  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.457  -0.435   1.101  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.948  -2.190   2.386  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.109  -3.262  -0.566  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.798  -2.212  -0.011  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.986  -2.969   1.175  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.533   2.622  -0.130  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.126   2.547   1.661  1.00  0.00           H  
HETATM   70  H36 UNL     1      -1.025   1.968   2.144  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.988   0.211   2.110  1.00  0.00           H  
HETATM   72  H38 UNL     1       1.176   0.770   1.694  1.00  0.00           H  
HETATM   73  H39 UNL     1       0.787   2.297   0.849  1.00  0.00           H  
HETATM   74  H40 UNL     1       1.275  -1.355   0.338  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.239  -1.451  -1.073  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.422  -1.003   0.613  1.00  0.00           H  
HETATM   77  H43 UNL     1       6.558  -2.072   1.145  1.00  0.00           H  
HETATM   78  H44 UNL     1       5.432  -1.047   3.387  1.00  0.00           H  
HETATM   79  H45 UNL     1       4.312  -2.441   3.070  1.00  0.00           H  
HETATM   80  H46 UNL     1       6.056  -2.718   3.244  1.00  0.00           H  
HETATM   81  H47 UNL     1       4.457  -2.094  -0.471  1.00  0.00           H  
HETATM   82  H48 UNL     1       3.507  -2.487   0.984  1.00  0.00           H  
HETATM   83  H49 UNL     1       4.864  -3.578   0.398  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    7   41
CONECT    6   42   43   44
CONECT    7    8   30   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   12   30
CONECT   11   50   51   52
CONECT   12   13   27   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   21   58
CONECT   16   17   26   27
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   23
CONECT   22   65   66   67
CONECT   23   24   24   25
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   29   70   71
CONECT   29   30   72   73
CONECT   30   31
CONECT   31   74   75   76
CONECT   32   33   34   77
CONECT   33   78   79   80
CONECT   34   81   82   83
END

HMDB0304190
     RDKit          3D
4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en...
 83 87  0  0  0  0  0  0  0  0999 V2000
    6.4013    0.3211    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -0.2874    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.3097    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    1.5088    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4668   -0.7202 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3408    1.0531   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    0.5312   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    0.5443   -2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.5077   -2.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    1.1557   -1.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1668    2.6249   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    0.6854   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.0245   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    0.0648   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    0.0222   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    0.5463    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.0872    2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -0.4453    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -1.1240    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1792   -2.3228    1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080   -1.3254    0.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8527   -2.4536    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -1.6130   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -2.6309   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -0.7778   -1.2205 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0764    2.0538    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    1.0645    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    1.0896    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.2277    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.5708   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3481   -0.9098   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -1.7788    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -2.0116    2.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -2.5107    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    1.3678    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.1866    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    0.5125    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.5167    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    2.2116    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.1254    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.5165   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.7637   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.2277   -2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.0324   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.5012   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -0.2925   -3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    1.5025   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    1.1647   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -0.4759   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    3.1853   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    2.9170   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    2.9236   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.4447   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.7518   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    2.0733   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.2936   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.9530   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    0.7217   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.0054    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.6275    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -1.1783    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.4392    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -0.4348    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481   -2.1896    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.2620   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.2117   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -2.9695    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    2.6218   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    2.5470    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.9680    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.2113    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.7698    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    2.2971    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -1.3547    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.4509   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.0027    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -2.0715    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.0467    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -2.4408    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -2.7184    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -2.0939   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -2.4873    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -3.5785    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  6
 23 24  2  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
  2 32  1  0
 32 33  1  0
 32 34  1  0
 30  7  1  0
 30 10  1  0
 27 12  1  0
 21 15  1  0
 27 16  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  6
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
M  CHG  1  25  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3β,4α)-3-hydroxy-24-methylene-9,19-cyclolanostan-28-Oic acid	MetaCyc
(3β,4α)-3-hydroxy-24-methylene-9,19-cyclolanostan-28-Oate	Generator

Chemical Formula

C₃₁H₄₉O₃

Average Molecular Weight

469.731

Monoisotopic Molecular Weight

469.368719018

IUPAC Name

(6S,7S,12S,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Traditional Name

(6S,7S,12S,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)C([O-])=O

InChI Identifier

InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22?,23?,24?,25+,27-,28+,29+,30?,31?/m1/s1

InChI Key

RLRGKMMFFVWPHT-IJTKOOHQSA-M

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
4-carboxy steroid
Steroid acid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

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	6.44	ALOGPS
logP	7.08	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.06 m³·mol⁻¹	ChemAxon
Polarizability	57.18 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	216.753	32859911
AllCCS	[M+H-H2O]+	215.212	32859911
AllCCS	[M+Na]+	218.562	32859911
AllCCS	[M+NH4]+	218.161	32859911
AllCCS	[M-H]-	212.33	32859911
AllCCS	[M+Na-2H]-	214.794	32859911
AllCCS	[M+HCOO]-	217.656	32859911
DeepCCS	[M-2H]-	243.766	30932474
DeepCCS	[M+Na]+	218.139	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol 10V, Negative-QTOF	splash10-0udi-0000900000-f28e552adc0ad3e6236f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol 20V, Negative-QTOF	splash10-0pb9-0000900000-8c4c23293292cfe1c0cd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol 40V, Negative-QTOF	splash10-0a4i-1002900000-951c6d390bcc79efa3e6	2019-02-23	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

FDB030519

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

50986163

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-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol (HMDB0304190)

MOL for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

3D MOL for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

3D SDF for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

3D-SDF for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

PDB for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

3D PDB for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

SMILES for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

INCHI for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

Structure for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

3D Structure for HMDB0304190 (4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra