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 20:10:39 UTC

Update Date

2022-03-07 02:54:25 UTC

HMDB ID

HMDB0035225

Secondary Accession Numbers

HMDB35225

Metabolite Identification

Common Name

(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid

Description

(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-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 02241209232D          

 38 41  0  0  0  0            999 V2000
   -0.2061    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -1.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -3.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0035225
     RDKit          3D
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid
 86 89  0  0  0  0  0  0  0  0999 V2000
    4.6187   -4.5361    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070   -3.0939   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -2.7822   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -2.0933    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -0.7389    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.0566    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    1.3689    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    1.8338   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.9049   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    3.2684   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    3.6876   -1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    4.1854   -0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -0.0254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.0255    2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3983    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.7964    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.7145   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -2.5582   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.2829   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.3006   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.2117   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.7279   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    1.2106   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    1.0706   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.0137    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.1692    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -1.3920    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247   -1.4671   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.4434   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -0.6218   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    0.9650   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    1.5850   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.7362    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    0.1239    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.1497    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.2611    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.3993    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    1.8561    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -4.8165    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -4.6023    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -5.1550   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -0.7113   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2046    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -0.5772    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030    2.1243    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.1861   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    0.3743   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    1.4564   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.9409    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.0761    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.9457    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    0.9033    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    0.0963    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.1314   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -2.4014    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.3763   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -1.9102    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -3.5083   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.5169   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.6434   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.1926   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    0.8166   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.7242   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    2.2994   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.0515    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.0332    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    0.1323    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -0.7506    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.0490    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -1.8860   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -2.4737   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -1.4885   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.7274    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786   -0.3493   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    0.8438   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2891    1.9374   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    2.4996   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    2.5345    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980    1.0787    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963    2.2923    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.0870    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.6260    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    1.2296    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    1.9851   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    2.3236   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    2.3286    0.9044 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 15  1  0
 37 19  1  0
 34 21  1  0
 31 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END


  Mrv0541 02241209232D          

 38 41  0  0  0  0            999 V2000
   -0.2061    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -1.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -3.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035225

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

> <INCHI_KEY>
PXBRGMAJKPPNOG-GIJQJNRQSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.7199

> <EXACT_MASS>
528.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.32132402535599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
4.437993009666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118226784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446628270885141

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2728759923687035

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
149.63800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035225
     RDKit          3D
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid
 86 89  0  0  0  0  0  0  0  0999 V2000
    4.6187   -4.5361    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070   -3.0939   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -2.7822   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -2.0933    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -0.7389    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.0566    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    1.3689    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    1.8338   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.9049   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    3.2684   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    3.6876   -1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    4.1854   -0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -0.0254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.0255    2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3983    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.7964    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.7145   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -2.5582   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.2829   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.3006   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.2117   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.7279   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    1.2106   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    1.0706   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.0137    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.1692    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -1.3920    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247   -1.4671   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.4434   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -0.6218   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    0.9650   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    1.5850   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.7362    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    0.1239    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.1497    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.2611    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.3993    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    1.8561    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -4.8165    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -4.6023    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -5.1550   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -0.7113   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2046    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -0.5772    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030    2.1243    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.1861   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    0.3743   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    1.4564   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.9409    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.0761    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.9457    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    0.9033    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    0.0963    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.1314   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -2.4014    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.3763   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -1.9102    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -3.5083   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.5169   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.6434   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.1926   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    0.8166   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.7242   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    2.2994   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.0515    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.0332    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    0.1323    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -0.7506    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.0490    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -1.8860   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -2.4737   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -1.4885   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.7274    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786   -0.3493   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    0.8438   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2891    1.9374   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    2.4996   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    2.5345    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980    1.0787    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963    2.2923    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.0870    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.6260    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    1.2296    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    1.9851   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    2.3236   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    2.3286    0.9044 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 15  1  0
 37 19  1  0
 34 21  1  0
 31 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.385   3.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.692   1.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.846   1.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.616   0.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.692  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.307  -1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.383  -3.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.773   1.307   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.234  -0.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.310  -1.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.771  -1.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.692  -2.231   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.309  -3.618   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.000  -1.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.692   0.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.077  -0.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.463   0.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.463   1.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.077   2.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.231   3.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.463   4.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.849   3.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.849   2.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.310   0.693   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.770   3.155   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.234   1.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.619   2.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.466   4.079   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.851   4.694   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.003   6.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.079   4.694   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.156   6.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.388  -5.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.694  -4.387   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.771  -6.079   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.851   0.539   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.773  -0.539   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.234  -1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15   19                                             
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12   34                                                       
CONECT   14   15                                                            
CONECT   15    2    5   14   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   18   22   24   26                                             
CONECT   24   23                                                            
CONECT   25    3                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   22   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   13   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    9   36   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0035225
HETATM    1  C1  UNL     1       4.619  -4.536   0.239  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.507  -3.094  -0.098  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.500  -2.782  -1.314  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.412  -2.093   0.817  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.307  -0.739   0.467  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.619  -0.057   0.788  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.662   1.369   0.474  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.546   1.834  -0.402  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.496   0.905  -1.065  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.605   3.268  -0.732  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.448   3.688  -1.562  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.759   4.185  -0.158  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.108  -0.025   0.988  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.009  -0.025   2.484  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.926  -0.398   0.212  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.469  -1.796   0.157  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.047  -1.714  -0.125  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.442  -2.558  -1.134  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.200  -0.283  -0.669  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.431  -0.301  -2.010  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.577   0.212  -0.598  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.287   0.728  -1.584  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.675   1.211  -1.450  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.265   1.071  -0.103  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.681   0.014   0.762  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.114   0.169   2.199  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.043  -1.392   0.342  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.225  -1.467  -0.565  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.272  -0.443  -0.258  1.00  0.00           C  
HETATM   30  O6  UNL     1      -7.301  -0.622  -1.210  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.778   0.965  -0.256  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.226   1.585  -1.587  1.00  0.00           C  
HETATM   33  C27 UNL     1      -6.498   1.736   0.840  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.211   0.124   0.727  1.00  0.00           C  
HETATM   35  C29 UNL     1      -1.425   0.150   1.793  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.055   0.261   1.748  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.666   0.399   0.411  1.00  0.00           C  
HETATM   38  C32 UNL     1       0.878   1.856   0.051  1.00  0.00           C  
HETATM   39  H1  UNL     1       3.639  -4.817   0.716  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.431  -4.602   1.019  1.00  0.00           H  
HETATM   41  H3  UNL     1       4.841  -5.155  -0.630  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.268  -0.711  -0.645  1.00  0.00           H  
HETATM   43  H5  UNL     1       5.937  -0.205   1.836  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.374  -0.577   0.164  1.00  0.00           H  
HETATM   45  H7  UNL     1       5.003   2.124   0.918  1.00  0.00           H  
HETATM   46  H8  UNL     1       6.879   0.186  -1.657  1.00  0.00           H  
HETATM   47  H9  UNL     1       8.114   0.374  -0.305  1.00  0.00           H  
HETATM   48  H10 UNL     1       8.139   1.456  -1.770  1.00  0.00           H  
HETATM   49  H11 UNL     1       6.168   4.941   0.372  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.295   1.076   0.744  1.00  0.00           H  
HETATM   51  H13 UNL     1       2.662  -0.946   2.944  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.529   0.903   2.848  1.00  0.00           H  
HETATM   53  H15 UNL     1       4.073   0.096   2.869  1.00  0.00           H  
HETATM   54  H16 UNL     1       2.207  -0.131  -0.877  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.586  -2.401   1.050  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.854  -2.376  -0.711  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.646  -1.910   0.757  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.510  -3.508  -0.880  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.379  -0.517  -2.771  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.933   0.643  -2.303  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.111  -1.193  -2.181  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.842   0.817  -2.563  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.255   0.724  -2.273  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.637   2.299  -1.756  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.106   2.051   0.437  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.681   1.033   2.707  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.203   0.132   2.345  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.729  -0.751   2.731  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.217  -2.049   1.236  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.183  -1.886  -0.194  1.00  0.00           H  
HETATM   71  H33 UNL     1      -5.709  -2.474  -0.398  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.928  -1.489  -1.642  1.00  0.00           H  
HETATM   73  H35 UNL     1      -6.742  -0.727   0.722  1.00  0.00           H  
HETATM   74  H36 UNL     1      -8.179  -0.349  -0.825  1.00  0.00           H  
HETATM   75  H37 UNL     1      -6.283   0.844  -2.392  1.00  0.00           H  
HETATM   76  H38 UNL     1      -7.289   1.937  -1.437  1.00  0.00           H  
HETATM   77  H39 UNL     1      -5.660   2.500  -1.829  1.00  0.00           H  
HETATM   78  H40 UNL     1      -7.175   2.534   0.415  1.00  0.00           H  
HETATM   79  H41 UNL     1      -7.198   1.079   1.416  1.00  0.00           H  
HETATM   80  H42 UNL     1      -5.796   2.292   1.495  1.00  0.00           H  
HETATM   81  H43 UNL     1      -1.877   0.087   2.750  1.00  0.00           H  
HETATM   82  H44 UNL     1       0.404  -0.626   2.328  1.00  0.00           H  
HETATM   83  H45 UNL     1       0.261   1.230   2.301  1.00  0.00           H  
HETATM   84  H46 UNL     1       1.496   1.985  -0.842  1.00  0.00           H  
HETATM   85  H47 UNL     1      -0.131   2.324  -0.023  1.00  0.00           H  
HETATM   86  H48 UNL     1       1.390   2.329   0.904  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   42
CONECT    6    7   43   44
CONECT    7    8    8   45
CONECT    8    9   10
CONECT    9   46   47   48
CONECT   10   11   11   12
CONECT   12   49
CONECT   13   14   15   50
CONECT   14   51   52   53
CONECT   15   16   37   54
CONECT   16   17   55   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20   21   37
CONECT   20   59   60   61
CONECT   21   22   22   34
CONECT   22   23   62
CONECT   23   24   63   64
CONECT   24   25   31   65
CONECT   25   26   27   34
CONECT   26   66   67   68
CONECT   27   28   69   70
CONECT   28   29   71   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   33
CONECT   32   75   76   77
CONECT   33   78   79   80
CONECT   34   35   35
CONECT   35   36   81
CONECT   36   37   82   83
CONECT   37   38
CONECT   38   84   85   86
END

HMDB0035225
     RDKit          3D
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid
 86 89  0  0  0  0  0  0  0  0999 V2000
    4.6187   -4.5361    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070   -3.0939   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -2.7822   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -2.0933    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -0.7389    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.0566    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    1.3689    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    1.8338   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.9049   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    3.2684   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    3.6876   -1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    4.1854   -0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -0.0254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.0255    2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3983    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.7964    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.7145   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -2.5582   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.2829   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.3006   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.2117   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.7279   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    1.2106   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    1.0706   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.0137    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.1692    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -1.3920    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247   -1.4671   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.4434   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -0.6218   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    0.9650   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    1.5850   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.7362    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    0.1239    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.1497    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.2611    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.3993    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    1.8561    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -4.8165    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -4.6023    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -5.1550   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -0.7113   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2046    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -0.5772    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030    2.1243    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.1861   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    0.3743   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    1.4564   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.9409    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.0761    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.9457    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    0.9033    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    0.0963    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.1314   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -2.4014    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.3763   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -1.9102    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -3.5083   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.5169   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.6434   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.1926   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    0.8166   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.7242   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    2.2994   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.0515    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.0332    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    0.1323    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -0.7506    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.0490    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -1.8860   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -2.4737   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -1.4885   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.7274    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786   -0.3493   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    0.8438   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2891    1.9374   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    2.4996   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    2.5345    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980    1.0787    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963    2.2923    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.0870    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.6260    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    1.2296    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    1.9851   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    2.3236   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    2.3286    0.9044 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 15  1  0
 37 19  1  0
 34 21  1  0
 31 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(22S)-Acetoxy-3a,15a-dihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(22S)-Acetoxy-3a,15a-dihydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(22S)-Acetoxy-3α,15α-dihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(22S)-Acetoxy-3α,15α-dihydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
22S-Acetoxy-3a,15a-dihydroxylanosta-7,9(11),24-trien-26-Oic acid	HMDB
(2E)-5-(Acetyloxy)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Molecular Weight

528.7199

Monoisotopic Molecular Weight

528.345089268

IUPAC Name

(2E)-5-(acetyloxy)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

InChI Key

PXBRGMAJKPPNOG-GIJQJNRQSA-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: HMDB0035225)
Cell membrane (HMDB: HMDB0035225)

Cellular substructure

Extracellular (HMDB: HMDB0035225)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035225)

Source

Endogenous

Endogenous (HMDB: HMDB0035225)

Plant

Plant (HMDB: HMDB0035225)

Exogenous

Food

Food (HMDB: HMDB0035225)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035225)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035225)

Cellular process

Cell signaling (HMDB: HMDB0035225)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035225)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035225)

Nutrient

Nutrient (HMDB: HMDB0035225)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035225)

Emulsifier (HMDB: HMDB0035225)

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	0.004 g/L	ALOGPS
logP	5.96	ALOGPS
logP	4.44	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.64 m³·mol⁻¹	ChemAxon
Polarizability	60.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	224.398	31661259
DarkChem	[M-H]-	217.517	31661259
DeepCCS	[M-2H]-	252.997	30932474
DeepCCS	[M+Na]+	228.42	30932474
AllCCS	[M+H]+	227.8	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	229.1	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	226.8	32859911
AllCCS	[M+Na-2H]-	229.8	32859911
AllCCS	[M+HCOO]-	233.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	5398.4	Standard polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3410.8	Standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	4126.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3951.8	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4026.0	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #3	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	4024.5	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	3846.5	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3844.0	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #3	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3882.7	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,3TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3705.6	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4193.8	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4258.7	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #3	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4256.2	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C	4310.2	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4316.6	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #3	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4357.5	Semi standard non polar	33892256
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,3TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4427.3	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 - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-1022930000-73ccdecb1d7492b005aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-2010239000-ea93d1311eea11b53777	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS ("(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF	splash10-03xu-0000960000-b7d47edc1be471271236	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF	splash10-02t9-0000910000-06dab9c57f50326f7ff9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF	splash10-014i-0101900000-264280f42b29dd41aeb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF	splash10-004i-1000690000-b4c476a06528fa6740e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF	splash10-066r-3000930000-f7c8a16b3546d07e8b5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF	splash10-052f-7004910000-0d35a20552464296a388	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF	splash10-0j4r-0406910000-66e5880aa57830d0bbf7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF	splash10-00b9-0306900000-1526b1ac168a508a8f15	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF	splash10-03kl-4906000000-cfb6d5d8ab16583c236c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF	splash10-0a4i-7000690000-e9c2d4807449b83d79ff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF	splash10-0a4i-9001100000-faacbc28653866bba332	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF	splash10-0a4i-9402100000-c16a4efc6784dc1e9c77	2021-09-25	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

FDB013876

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

14140083

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 (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid (HMDB0035225)

MOL for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D MOL for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D SDF for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D-SDF for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

PDB for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D PDB for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

SMILES for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

INCHI for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

Structure for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D Structure for HMDB0035225 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra