Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:01:21 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035967

Secondary Accession Numbers

HMDB35967

Metabolite Identification

Common Name

24-Methylcycloart-23-en-3beta-yl acetate

Description

24-Methylcycloart-23-en-3beta-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 24-Methylcycloart-23-en-3beta-yl acetate 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 05061308492D          

 35 39  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  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 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 24  5  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31  9  1  0  0  0  0
 31 16  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 33 32  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 35 28  1  0  0  0  0
M  END

HMDB0035967
     RDKit          3D
24-Methylcycloart-23-en-3beta-yl acetate
 89 93  0  0  0  0  0  0  0  0999 V2000
   -8.9786    1.9845    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9210    1.8303    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1705    2.1594   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511    1.3391    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    1.2034    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    2.0535    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.3674    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    0.0267    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.0673    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.4936    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.2596    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -0.1600    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.1824   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.0942   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.5331   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.2193   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.6270   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.0676    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    0.8854    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.2837    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.1864    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.0557    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    0.8787    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8422    0.4871   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.8185   -2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.0784   -2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.3421   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -2.6914   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -1.3620   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -1.2642   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.5547   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -0.2829   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.2557   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241   -0.8221   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910   -1.1020    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8599    1.2406    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232    3.0214    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667    1.9006    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.5580   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461    2.4643   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    2.9406    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    2.0804    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    1.2622    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.1146    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.7993    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    0.2433    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.3446    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.6455    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.0817    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.9843   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.1163   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.2928   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.5738   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.3158   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.7621   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    2.3765   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    1.8822   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.9930    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    0.4803    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    1.9529    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -1.4183    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502   -1.5333    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791   -1.7288    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    2.1314    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    0.3438    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    1.8602    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    0.2772    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760   -0.5189    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574    1.0950   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012    0.4557   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.6655   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.0620   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.2846   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -1.9970   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -3.4328   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -3.0259   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -2.7769    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4233   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.2802   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -2.0473   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -2.4341   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -1.6366   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    0.5417   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.9211   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -0.3830   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987   -0.6082   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -2.1423    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -0.7340    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048   -1.0716    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33  5  1  0
 10  8  1  0
 27 13  1  0
 32  8  1  0
 29 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  END


  Mrv0541 05061308492D          

 35 39  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  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 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 24  5  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31  9  1  0  0  0  0
 31 16  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 33 32  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 35 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035967

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+

> <INCHI_KEY>
BBSRNANRWHSVJE-LSHDLFTRSA-N

> <FORMULA>
C33H54O2

> <MOLECULAR_WEIGHT>
482.7807

> <EXACT_MASS>
482.412380972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
61.08942324776008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
8.275806886000002

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778174183404

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
145.73329999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035967
     RDKit          3D
24-Methylcycloart-23-en-3beta-yl acetate
 89 93  0  0  0  0  0  0  0  0999 V2000
   -8.9786    1.9845    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9210    1.8303    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1705    2.1594   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511    1.3391    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    1.2034    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    2.0535    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.3674    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    0.0267    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.0673    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.4936    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.2596    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -0.1600    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.1824   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.0942   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.5331   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.2193   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.6270   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.0676    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    0.8854    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.2837    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.1864    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.0557    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    0.8787    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8422    0.4871   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.8185   -2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.0784   -2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.3421   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -2.6914   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -1.3620   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -1.2642   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.5547   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -0.2829   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.2557   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241   -0.8221   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910   -1.1020    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8599    1.2406    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232    3.0214    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667    1.9006    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.5580   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461    2.4643   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    2.9406    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    2.0804    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    1.2622    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.1146    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.7993    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    0.2433    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.3446    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.6455    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.0817    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.9843   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.1163   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.2928   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.5738   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.3158   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.7621   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    2.3765   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    1.8822   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.9930    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    0.4803    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    1.9529    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -1.4183    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502   -1.5333    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791   -1.7288    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    2.1314    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    0.3438    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    1.8602    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    0.2772    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760   -0.5189    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574    1.0950   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012    0.4557   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.6655   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.0620   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.2846   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -1.9970   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -3.4328   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -3.0259   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -2.7769    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4233   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.2802   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -2.0473   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -2.4341   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -1.6366   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    0.5417   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.9211   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -0.3830   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987   -0.6082   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -2.1423    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -0.7340    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048   -1.0716    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33  5  1  0
 10  8  1  0
 27 13  1  0
 32  8  1  0
 29 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  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      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.541   3.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.025   3.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.501   5.164   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12   13   26                                                       
CONECT   13   12   27                                                       
CONECT   14   16   25                                                       
CONECT   15   17   28                                                       
CONECT   16   14   31                                                       
CONECT   17   15   32                                                       
CONECT   18   19   30                                                       
CONECT   19   18   33                                                       
CONECT   20   32   33                                                       
CONECT   21    1    2   22                                                  
CONECT   22    3   10   21                                                  
CONECT   23    4   11   25                                                  
CONECT   24    5   34   35                                                  
CONECT   25   14   23   30                                                  
CONECT   26   12   29   32                                                  
CONECT   27   13   31   33                                                  
CONECT   28   15   29   35                                                  
CONECT   29    6    7   26   28                                             
CONECT   30    8   18   25   31                                             
CONECT   31    9   16   27   30                                             
CONECT   32   17   20   26   33                                             
CONECT   33   19   20   27   32                                             
CONECT   34   24                                                            
CONECT   35   24   28                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0035967
HETATM    1  C1  UNL     1      -8.979   1.985   1.903  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.921   1.830   0.880  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.170   2.159  -0.311  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.651   1.339   1.151  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.667   1.203   0.162  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.453   2.053   0.389  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.384   1.367   1.205  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.989   0.027   0.641  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.744  -1.067   1.607  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.630  -0.494   0.666  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.605   0.260   1.406  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.839  -0.160   1.183  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.076  -0.182  -0.263  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.499   1.094  -0.854  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.363  -0.533  -0.833  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.589   0.219  -0.697  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.646   1.627  -1.171  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.277   0.068   0.626  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.546   0.885   0.660  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.704   0.284   0.846  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.702  -1.186   1.015  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.000   1.056   0.887  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.719   0.879   2.186  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.842   0.487  -0.254  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.978  -0.819  -2.299  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.487  -1.078  -2.302  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.229  -1.342  -0.824  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.905  -2.691  -0.553  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.179  -1.362  -0.434  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.034  -1.264  -1.706  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.466  -1.555  -1.225  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.866  -0.283  -0.507  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.297  -0.256  -0.089  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.124  -0.822  -1.242  1.00  0.00           C  
HETATM   35  C33 UNL     1      -5.591  -1.102   1.115  1.00  0.00           C  
HETATM   36  H1  UNL     1      -8.860   1.241   2.721  1.00  0.00           H  
HETATM   37  H2  UNL     1      -8.923   3.021   2.293  1.00  0.00           H  
HETATM   38  H3  UNL     1      -9.967   1.901   1.399  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.122   1.558  -0.810  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.046   2.464  -0.554  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.781   2.941   0.999  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.539   2.080   1.285  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.782   1.262   2.256  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.006  -2.115   1.393  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.724  -0.799   2.656  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.740   0.243   2.528  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.645   1.345   1.146  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.410   0.646   1.737  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.014  -1.082   1.734  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.783   1.984  -0.217  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.603   1.116  -0.876  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.847   1.293  -1.883  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.630  -1.574  -0.451  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.328  -0.316  -1.415  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.177   1.762  -2.168  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.283   2.376  -0.427  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.718   1.882  -1.322  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.508  -0.993   0.867  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.685   0.480   1.463  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.522   1.953   0.537  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.203  -1.418   1.978  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.750  -1.533   1.122  1.00  0.00           H  
HETATM   63  H28 UNL     1       6.279  -1.729   0.154  1.00  0.00           H  
HETATM   64  H29 UNL     1       7.765   2.131   0.701  1.00  0.00           H  
HETATM   65  H30 UNL     1       8.141   0.344   2.959  1.00  0.00           H  
HETATM   66  H31 UNL     1       9.080   1.860   2.588  1.00  0.00           H  
HETATM   67  H32 UNL     1       9.650   0.277   2.020  1.00  0.00           H  
HETATM   68  H33 UNL     1       9.176  -0.519   0.072  1.00  0.00           H  
HETATM   69  H34 UNL     1       9.757   1.095  -0.428  1.00  0.00           H  
HETATM   70  H35 UNL     1       8.201   0.456  -1.148  1.00  0.00           H  
HETATM   71  H36 UNL     1       2.553  -1.666  -2.703  1.00  0.00           H  
HETATM   72  H37 UNL     1       2.219   0.062  -2.936  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.114  -0.285  -2.730  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.304  -1.997  -2.904  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.044  -3.433  -0.581  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.558  -3.026  -1.358  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.287  -2.777   0.470  1.00  0.00           H  
HETATM   78  H43 UNL     1      -1.429  -2.423  -0.100  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.065  -0.280  -2.148  1.00  0.00           H  
HETATM   80  H45 UNL     1      -1.688  -2.047  -2.391  1.00  0.00           H  
HETATM   81  H46 UNL     1      -3.447  -2.434  -0.584  1.00  0.00           H  
HETATM   82  H47 UNL     1      -4.121  -1.637  -2.112  1.00  0.00           H  
HETATM   83  H48 UNL     1      -3.735   0.542  -1.269  1.00  0.00           H  
HETATM   84  H49 UNL     1      -5.994  -1.921  -1.204  1.00  0.00           H  
HETATM   85  H50 UNL     1      -5.796  -0.383  -2.210  1.00  0.00           H  
HETATM   86  H51 UNL     1      -7.199  -0.608  -1.121  1.00  0.00           H  
HETATM   87  H52 UNL     1      -5.348  -2.142   0.866  1.00  0.00           H  
HETATM   88  H53 UNL     1      -5.147  -0.734   2.048  1.00  0.00           H  
HETATM   89  H54 UNL     1      -6.705  -1.072   1.266  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   32
CONECT    9   10   44   45
CONECT   10   11   29
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   15   27
CONECT   14   50   51   52
CONECT   15   16   25   53
CONECT   16   17   18   54
CONECT   17   55   56   57
CONECT   18   19   58   59
CONECT   19   20   20   60
CONECT   20   21   22
CONECT   21   61   62   63
CONECT   22   23   24   64
CONECT   23   65   66   67
CONECT   24   68   69   70
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   28   29
CONECT   28   75   76   77
CONECT   29   30   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   83
CONECT   33   34   35
CONECT   34   84   85   86
CONECT   35   87   88   89
END

HMDB0035967
     RDKit          3D
24-Methylcycloart-23-en-3beta-yl acetate
 89 93  0  0  0  0  0  0  0  0999 V2000
   -8.9786    1.9845    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9210    1.8303    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1705    2.1594   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511    1.3391    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    1.2034    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    2.0535    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.3674    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    0.0267    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.0673    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.4936    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.2596    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -0.1600    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.1824   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.0942   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.5331   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.2193   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.6270   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.0676    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    0.8854    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.2837    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.1864    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.0557    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    0.8787    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8422    0.4871   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.8185   -2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.0784   -2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.3421   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -2.6914   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -1.3620   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -1.2642   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.5547   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -0.2829   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.2557   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241   -0.8221   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910   -1.1020    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8599    1.2406    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232    3.0214    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667    1.9006    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.5580   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461    2.4643   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    2.9406    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    2.0804    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    1.2622    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.1146    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.7993    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    0.2433    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.3446    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.6455    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.0817    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.9843   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.1163   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.2928   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.5738   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.3158   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.7621   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    2.3765   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    1.8822   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.9930    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    0.4803    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    1.9529    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -1.4183    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502   -1.5333    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791   -1.7288    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    2.1314    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    0.3438    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    1.8602    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    0.2772    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760   -0.5189    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574    1.0950   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012    0.4557   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.6655   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.0620   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.2846   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -1.9970   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -3.4328   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -3.0259   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -2.7769    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4233   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.2802   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -2.0473   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -2.4341   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214   -1.6366   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    0.5417   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.9211   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -0.3830   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987   -0.6082   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -2.1423    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -0.7340    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048   -1.0716    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33  5  1  0
 10  8  1  0
 27 13  1  0
 32  8  1  0
 29 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Methylcycloart-23-en-3b-yl acetate	Generator
24-Methylcycloart-23-en-3b-yl acetic acid	Generator
24-Methylcycloart-23-en-3beta-yl acetic acid	Generator
24-Methylcycloart-23-en-3β-yl acetate	Generator
24-Methylcycloart-23-en-3β-yl acetic acid	Generator
15-[(4E)-5,6-Dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₄O₂

Average Molecular Weight

482.7807

Monoisotopic Molecular Weight

482.412380972

IUPAC Name

15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate

Traditional Name

15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate

CAS Registry Number

24278-47-5

SMILES

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

InChI Identifier

InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+

InChI Key

BBSRNANRWHSVJE-LSHDLFTRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035967)
Cell membrane (HMDB: HMDB0035967)

Biofluid or Excreta

Urine (HMDB: HMDB0035967)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035967)

Cellular substructure

Extracellular (HMDB: HMDB0035967)
Membrane (HMDB: HMDB0035967)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035967)

Source

Endogenous

Plant

Poaceae (HMDB: HMDB0035967)

Animal

Animal (HMDB: HMDB0035967)

Endogenous (HMDB: HMDB0035967)

Exogenous

Food

Food (HMDB: HMDB0035967)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035967)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035967)

Cellular process

Cell signaling (HMDB: HMDB0035967)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035967)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035967)

Nutrient

Nutrient (HMDB: HMDB0035967)

Molecular messenger

Signaling molecule (HMDB: HMDB0035967)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035967)

Emulsifier (HMDB: HMDB0035967)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 122 °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	1.6e-05 g/L	ALOGPS
logP	7.77	ALOGPS
logP	8.28	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.73 m³·mol⁻¹	ChemAxon
Polarizability	61.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.721	31661259
DarkChem	[M-H]-	207.271	31661259
DeepCCS	[M-2H]-	259.783	30932474
DeepCCS	[M+Na]+	235.349	30932474
AllCCS	[M+H]+	226.7	32859911
AllCCS	[M+H-H2O]+	225.2	32859911
AllCCS	[M+NH4]+	228.0	32859911
AllCCS	[M+Na]+	228.4	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	220.5	32859911
AllCCS	[M+HCOO]-	223.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Methylcycloart-23-en-3beta-yl acetate	CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C	3540.2	Standard polar	33892256
24-Methylcycloart-23-en-3beta-yl acetate	CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C	3471.8	Standard non polar	33892256
24-Methylcycloart-23-en-3beta-yl acetate	CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C	3582.5	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 - 24-Methylcycloart-23-en-3beta-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3014900000-45a2d6fd0ab9e3d22357	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 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 - 24-Methylcycloart-23-en-3beta-yl acetate 10V, Positive-QTOF	splash10-001l-1001900000-71754de80c9c67076744	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 20V, Positive-QTOF	splash10-001i-8009700000-435fb1c266130400d3a1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 40V, Positive-QTOF	splash10-001i-7039200000-86602e9ddbb7a70ed66f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 10V, Negative-QTOF	splash10-001r-1000900000-56b0b5fe43ca2b18df7c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 20V, Negative-QTOF	splash10-0019-2000900000-4f8139ec4ae1d561e1af	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 40V, Negative-QTOF	splash10-05fr-6001900000-2c25eecd8e5e66fb1a46	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 10V, Positive-QTOF	splash10-001i-9101200000-919e2f861edfedb1eb92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 20V, Positive-QTOF	splash10-0a59-9100100000-cca86892801491df2fd4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 40V, Positive-QTOF	splash10-0a59-9200000000-2d02f60a1e27d526d23d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 10V, Negative-QTOF	splash10-001i-2000900000-a53979ac8c31108f011b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-7f099467b37a4148a602	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcycloart-23-en-3beta-yl acetate 40V, Negative-QTOF	splash10-057i-3001900000-00b3887d9995ac20f0b0	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

FDB014771

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

131751890

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 24-Methylcycloart-23-en-3beta-yl acetate (HMDB0035967)

MOL for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

3D MOL for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

3D SDF for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

3D-SDF for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

PDB for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

3D PDB for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

SMILES for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

INCHI for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

Structure for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

3D Structure for HMDB0035967 (24-Methylcycloart-23-en-3beta-yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra