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 20:22:02 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035388

Secondary Accession Numbers

HMDB35388

Metabolite Identification

Common Name

(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid

Description

(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 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 05061308252D          

 41 44  0  0  0  0            999 V2000
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  2  0  0  0  0
 25 10  2  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 29 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32  7  1  0  0  0  0
 32 14  1  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
 33  8  1  0  0  0  0
 33 15  1  0  0  0  0
 33 26  1  0  0  0  0
 34  9  1  0  0  0  0
 34 25  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 21  1  0  0  0  0
 40 28  1  0  0  0  0
 41 22  1  0  0  0  0
 41 29  1  0  0  0  0
M  END

HMDB0035388
     RDKit          3D
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
 89 92  0  0  0  0  0  0  0  0999 V2000
    8.5550    2.6182    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096    1.7352    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.9417    2.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    1.7726    0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.9514    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    1.7523    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.7859    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    0.3601    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.4388    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.2824   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    1.3032   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    1.1509   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.1427   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -0.2992   -3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.3437   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.7335   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    1.9355    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.1414    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    1.2090    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    2.2733    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5223    0.8837    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    1.6937    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878    1.2001    3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    3.0404    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413    3.6519    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7132    3.8243    2.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.9610    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -2.0982   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -2.9870   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -4.3113   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -5.2011   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.7902    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.3319   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -2.2779   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.0198   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -1.8950   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.6407   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -0.2004   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.0028    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.3971    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    0.4018   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    2.2844    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    2.6039    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534    3.6683    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.3480    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    2.8162    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.3756    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.2760   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    2.3490    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -0.6328    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.4221    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.1256    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    2.2873   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    1.2474   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.0487   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.7428   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.6066   -3.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.8636   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.2223   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.0315   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.9112    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.8301   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1377    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.2277    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -0.6764   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -0.1350    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4771    1.1894    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2002    0.2268    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5488    1.9666    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    4.7471    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -0.3267    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.4227    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.5519    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -5.3000   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -6.2002   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -4.8134   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -2.0340   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.3734   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -3.3239   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.9061   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.3434   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -1.8775   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.3512   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -1.1896    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.7948    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -2.0602   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    0.3115   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -0.2779   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    1.4022   -1.4619 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
  8 10  1  0
 10 11  2  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
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39  5  1  0
 38  8  1  0
 35 10  1  0
 33 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
M  END


  Mrv0541 05061308252D          

 41 44  0  0  0  0            999 V2000
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  2  0  0  0  0
 25 10  2  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 29 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32  7  1  0  0  0  0
 32 14  1  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
 33  8  1  0  0  0  0
 33 15  1  0  0  0  0
 33 26  1  0  0  0  0
 34  9  1  0  0  0  0
 34 25  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 21  1  0  0  0  0
 40 28  1  0  0  0  0
 41 22  1  0  0  0  0
 41 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035388

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39)/b20-17-

> <INCHI_KEY>
RUEBMBLFAJUSGD-JZJYNLBNSA-N

> <FORMULA>
C34H48O7

> <MOLECULAR_WEIGHT>
568.7407

> <EXACT_MASS>
568.34000389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.85107080063632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
5.3684106379999985

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.313182396897889

> <JCHEM_PKA_STRONGEST_BASIC>
-6.484179979723432

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
157.81509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035388
     RDKit          3D
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
 89 92  0  0  0  0  0  0  0  0999 V2000
    8.5550    2.6182    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096    1.7352    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.9417    2.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    1.7726    0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.9514    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    1.7523    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.7859    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    0.3601    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.4388    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.2824   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    1.3032   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    1.1509   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.1427   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -0.2992   -3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.3437   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.7335   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    1.9355    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.1414    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    1.2090    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    2.2733    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5223    0.8837    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    1.6937    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878    1.2001    3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    3.0404    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413    3.6519    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7132    3.8243    2.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.9610    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -2.0982   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -2.9870   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -4.3113   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -5.2011   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.7902    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.3319   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -2.2779   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.0198   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -1.8950   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.6407   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -0.2004   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.0028    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.3971    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    0.4018   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    2.2844    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    2.6039    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534    3.6683    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.3480    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    2.8162    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.3756    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.2760   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    2.3490    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -0.6328    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.4221    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.1256    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    2.2873   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    1.2474   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.0487   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.7428   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.6066   -3.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.8636   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.2223   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.0315   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.9112    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.8301   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1377    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.2277    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -0.6764   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -0.1350    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4771    1.1894    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2002    0.2268    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5488    1.9666    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    4.7471    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -0.3267    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.4227    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.5519    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -5.3000   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -6.2002   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -4.8134   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -2.0340   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.3734   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -3.3239   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.9061   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.3434   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -1.8775   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.3512   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -1.1896    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.7948    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -2.0602   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    0.3115   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -0.2779   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    1.4022   -1.4619 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
  8 10  1  0
 10 11  2  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
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39  5  1  0
 38  8  1  0
 35 10  1  0
 33 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 41 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       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.830   7.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.598  -3.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.229  -6.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.195   4.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.249   5.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.082  -3.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.179  -5.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.614   3.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.724   5.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.090  -4.708   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.487  -4.302   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.089   3.142   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.779   7.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.143   4.358   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.821  -4.389   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   11   25                                                       
CONECT   11   10   27                                                       
CONECT   12   15   24                                                       
CONECT   13   14   28                                                       
CONECT   14   13   32                                                       
CONECT   15   12   33                                                       
CONECT   16   19   23                                                       
CONECT   17   20   23                                                       
CONECT   18   26   29                                                       
CONECT   19    1   16   26                                                  
CONECT   20    2   17   30                                                  
CONECT   21    3   35   40                                                  
CONECT   22    4   36   41                                                  
CONECT   23   16   17   37                                                  
CONECT   24   12   25   32                                                  
CONECT   25   10   24   34                                                  
CONECT   26   18   19   33                                                  
CONECT   27   11   31   32                                                  
CONECT   28   13   31   40                                                  
CONECT   29   18   34   41                                                  
CONECT   30   20   38   39                                                  
CONECT   31    5    6   27   28                                             
CONECT   32    7   14   24   27                                             
CONECT   33    8   15   26   34                                             
CONECT   34    9   25   29   33                                             
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   21   28                                                       
CONECT   41   22   29                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0035388
HETATM    1  C1  UNL     1       8.555   2.618   1.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.410   1.735   1.702  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.410   0.942   2.656  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.287   1.773   0.900  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.154   0.951   1.124  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.963   1.752   1.553  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.835   1.786   0.551  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.497   0.360   0.261  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.207  -0.439   1.490  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.294   0.282  -0.639  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.553   1.303  -0.959  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.608   1.151  -1.845  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.311  -0.143  -1.786  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.952  -0.299  -3.203  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.429  -0.344  -0.854  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.360   0.734  -0.516  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.834   1.935   0.178  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.482   0.141   0.346  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.500   1.209   0.679  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.345   2.273   0.091  1.00  0.00           O  
HETATM   21  C18 UNL     1      -6.522   0.884   1.625  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.466   1.694   2.017  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.488   1.200   3.036  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.638   3.040   1.572  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.941   3.652   0.761  1.00  0.00           O  
HETATM   26  O5  UNL     1      -8.713   3.824   2.079  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.753  -0.961   0.370  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.014  -2.098  -0.360  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.030  -2.987  -0.781  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.080  -4.311  -0.451  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.186  -5.201  -0.930  1.00  0.00           C  
HETATM   32  O7  UNL     1      -1.175  -4.790   0.271  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.416  -1.332  -1.562  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.517  -2.278  -2.719  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.958  -1.020  -1.179  1.00  0.00           C  
HETATM   36  C29 UNL     1       1.938  -1.895  -1.298  1.00  0.00           C  
HETATM   37  C30 UNL     1       3.345  -1.641  -0.919  1.00  0.00           C  
HETATM   38  C31 UNL     1       3.633  -0.200  -0.566  1.00  0.00           C  
HETATM   39  C32 UNL     1       4.971  -0.003   0.008  1.00  0.00           C  
HETATM   40  C33 UNL     1       5.501  -1.397   0.400  1.00  0.00           C  
HETATM   41  C34 UNL     1       5.928   0.402  -1.131  1.00  0.00           C  
HETATM   42  H1  UNL     1       9.441   2.284   1.983  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.821   2.604   0.352  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.353   3.668   1.732  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.439   0.348   2.038  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.217   2.816   1.775  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.502   1.376   2.505  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.113   2.276  -0.395  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.008   2.349   1.040  1.00  0.00           H  
HETATM   50  H9  UNL     1       3.075  -0.633   2.126  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.774  -1.422   1.207  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.451   0.126   2.079  1.00  0.00           H  
HETATM   53  H12 UNL     1       0.775   2.287  -0.582  1.00  0.00           H  
HETATM   54  H13 UNL     1      -0.156   1.247  -2.903  1.00  0.00           H  
HETATM   55  H14 UNL     1      -1.240   2.049  -1.788  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.271   0.743  -3.504  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.220  -0.607  -3.938  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.892  -0.864  -3.150  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.034  -1.222  -1.269  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.910   1.032  -1.467  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.762   1.911   0.455  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.013   2.830  -0.436  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.410   2.138   1.146  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.085  -0.228   1.304  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.997  -0.676  -0.198  1.00  0.00           H  
HETATM   66  H25 UNL     1      -6.556  -0.135   2.093  1.00  0.00           H  
HETATM   67  H26 UNL     1      -9.477   1.189   2.544  1.00  0.00           H  
HETATM   68  H27 UNL     1      -8.200   0.227   3.434  1.00  0.00           H  
HETATM   69  H28 UNL     1      -8.549   1.967   3.842  1.00  0.00           H  
HETATM   70  H29 UNL     1      -8.491   4.747   2.464  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.983  -0.327   0.805  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.457  -1.423   1.061  1.00  0.00           H  
HETATM   73  H32 UNL     1      -0.246  -2.552   0.266  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.161  -5.300  -2.032  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.094  -6.200  -0.464  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.186  -4.813  -0.617  1.00  0.00           H  
HETATM   77  H36 UNL     1       0.150  -2.034  -3.573  1.00  0.00           H  
HETATM   78  H37 UNL     1      -1.583  -2.373  -2.997  1.00  0.00           H  
HETATM   79  H38 UNL     1      -0.215  -3.324  -2.436  1.00  0.00           H  
HETATM   80  H39 UNL     1       1.762  -2.906  -1.701  1.00  0.00           H  
HETATM   81  H40 UNL     1       3.583  -2.343  -0.092  1.00  0.00           H  
HETATM   82  H41 UNL     1       3.954  -1.877  -1.835  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.556   0.351  -1.552  1.00  0.00           H  
HETATM   84  H43 UNL     1       6.563  -1.190   0.727  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.993  -1.795   1.276  1.00  0.00           H  
HETATM   86  H45 UNL     1       5.572  -2.060  -0.460  1.00  0.00           H  
HETATM   87  H46 UNL     1       6.967   0.312  -0.795  1.00  0.00           H  
HETATM   88  H47 UNL     1       5.801  -0.278  -2.001  1.00  0.00           H  
HETATM   89  H48 UNL     1       5.639   1.402  -1.462  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   10   38
CONECT    9   50   51   52
CONECT   10   11   11   35
CONECT   11   12   53
CONECT   12   13   54   55
CONECT   13   14   15   33
CONECT   14   56   57   58
CONECT   15   16   27   59
CONECT   16   17   18   60
CONECT   17   61   62   63
CONECT   18   19   64   65
CONECT   19   20   20   21
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   26
CONECT   26   70
CONECT   27   28   71   72
CONECT   28   29   33   73
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   74   75   76
CONECT   33   34   35
CONECT   34   77   78   79
CONECT   35   36   36
CONECT   36   37   80
CONECT   37   38   81   82
CONECT   38   39   83
CONECT   39   40   41
CONECT   40   84   85   86
CONECT   41   87   88   89
END

HMDB0035388
     RDKit          3D
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
 89 92  0  0  0  0  0  0  0  0999 V2000
    8.5550    2.6182    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096    1.7352    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.9417    2.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    1.7726    0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.9514    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    1.7523    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.7859    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    0.3601    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.4388    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.2824   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    1.3032   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    1.1509   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.1427   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -0.2992   -3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.3437   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.7335   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    1.9355    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.1414    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    1.2090    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    2.2733    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5223    0.8837    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    1.6937    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878    1.2001    3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    3.0404    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413    3.6519    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7132    3.8243    2.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.9610    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -2.0982   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -2.9870   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -4.3113   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -5.2011   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.7902    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.3319   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -2.2779   -2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.0198   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -1.8950   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.6407   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -0.2004   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.0028    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.3971    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    0.4018   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    2.2844    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    2.6039    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534    3.6683    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    0.3480    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    2.8162    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.3756    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.2760   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    2.3490    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -0.6328    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.4221    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.1256    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    2.2873   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    1.2474   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.0487   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.7428   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.6066   -3.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.8636   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.2223   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.0315   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.9112    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.8301   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.1377    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.2277    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -0.6764   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -0.1350    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4771    1.1894    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2002    0.2268    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5488    1.9666    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    4.7471    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -0.3267    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.4227    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.5519    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -5.3000   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -6.2002   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -4.8134   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -2.0340   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.3734   -2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -3.3239   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.9061   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.3434   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -1.8775   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.3512   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5632   -1.1896    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.7948    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -2.0602   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    0.3115   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -0.2779   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    1.4022   -1.4619 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
  8 10  1  0
 10 11  2  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
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39  5  1  0
 38  8  1  0
 35 10  1  0
 33 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24E)-3a,15a-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oate	Generator
(24E)-3a,15a-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid	Generator
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oate	Generator
(24E)-3Α,15α-diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oate	Generator
(24E)-3Α,15α-diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid	Generator
3a,15a-Diacetoxy-23-oxo-7,9(11),24E-lanostatrien-26-Oic acid	HMDB
(2Z)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoate	Generator

Chemical Formula

C₃₄H₄₈O₇

Average Molecular Weight

568.7407

Monoisotopic Molecular Weight

568.34000389

IUPAC Name

(2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

Traditional Name

(2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

CAS Registry Number

117383-36-5

SMILES

CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39)/b20-17-

InChI Key

RUEBMBLFAJUSGD-JZJYNLBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

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: HMDB0035388)
Cell membrane (HMDB: HMDB0035388)

Cellular substructure

Extracellular (HMDB: HMDB0035388)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035388)

Source

Endogenous

Endogenous (HMDB: HMDB0035388)

Plant

Plant (HMDB: HMDB0035388)

Animal

Animal (HMDB: HMDB0035388)

Exogenous

Food

Food (HMDB: HMDB0035388)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035388)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035388)

Cellular process

Cell signaling (HMDB: HMDB0035388)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035388)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035388)

Nutrient

Nutrient (HMDB: HMDB0035388)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035388)

Emulsifier (HMDB: HMDB0035388)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00058 g/L	ALOGPS
logP	6.35	ALOGPS
logP	5.37	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.82 m³·mol⁻¹	ChemAxon
Polarizability	63.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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
DeepCCS	[M-2H]-	258.97	30932474
DeepCCS	[M+Na]+	234.38	30932474
AllCCS	[M+H]+	235.7	32859911
AllCCS	[M+H-H2O]+	234.4	32859911
AllCCS	[M+NH4]+	236.8	32859911
AllCCS	[M+Na]+	237.1	32859911
AllCCS	[M-H]-	233.5	32859911
AllCCS	[M+Na-2H]-	237.0	32859911
AllCCS	[M+HCOO]-	241.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid	CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	5743.3	Standard polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid	CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	3656.5	Standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid	CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	4111.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3862.2	Semi standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3998.5	Semi standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3850.9	Semi standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3927.6	Standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	4100.6	Semi standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	4237.0	Semi standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	4290.3	Semi standard non polar	33892256
(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	4332.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1002940000-07bed62bd4ccfdc98303	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0h00-1001193000-7182907068467d0f8645	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS ("(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	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 - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Positive-QTOF	splash10-0l4i-0000290000-635b126744b1540c2d48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Positive-QTOF	splash10-05i0-3000930000-c601d199987ab0bcf68c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Positive-QTOF	splash10-03k9-2111920000-55b8cffeebd3ea78ad58	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Negative-QTOF	splash10-016r-1000190000-6c6e79f41ae4e7e0c914	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Negative-QTOF	splash10-056r-6100790000-0a54ec2bf98497c91525	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Negative-QTOF	splash10-053r-9000830000-2e5cebdf9eba212888f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Negative-QTOF	splash10-06fr-1000390000-b567221175340541504e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Negative-QTOF	splash10-0a4i-9000520000-e909b55443360121b66c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Negative-QTOF	splash10-0a4i-9300010000-d96f64dafaa49cc173b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Positive-QTOF	splash10-0005-0106930000-ed9e683c7b901695561f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Positive-QTOF	splash10-0bu9-3903220000-b2f6ab455f46f2dc53e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Positive-QTOF	splash10-0a4l-7922200000-72f5e82641fd39fac400	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB014063

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

131751735

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 (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid (HMDB0035388)

MOL for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D MOL for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D SDF for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D-SDF for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

PDB for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D PDB for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

SMILES for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

INCHI for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

Structure for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D Structure for HMDB0035388 ((24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra