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

2021-09-23 20:59:51 UTC

Update Date

2021-09-23 20:59:51 UTC

HMDB ID

HMDB0302829

Secondary Accession Numbers

None

Metabolite Identification

Common Name

25-Hydroxy-24-methoxycycloartanol

Description

25-hydroxy-24-methoxycycloartanol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 25-hydroxy-24-methoxycycloartanol can be found in rice, which makes 25-hydroxy-24-methoxycycloartanol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212342D          

 35 39  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -1.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0793    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649    0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7785    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  1  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 22  1  1  0  0  0
 10 34  1  1  0  0  0
  5 35  1  6  0  0  0
M  END

HMDB0302829
     RDKit          3D
25-Hydroxy-24-methoxycycloartanol
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.3605    2.4709   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.1564   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.8291    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3472    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.8575   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -1.4738   -0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0386   -1.8528    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.4917   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8442    0.0707   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.0369   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.0465   -0.9215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3452    1.2746   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.6397   -1.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5567    0.0637   -2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    1.1465   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    0.8773   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6213    0.9380   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    0.5691   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    2.3416   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    0.0188    0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4083   -1.2762    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    0.0956    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -0.1031    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.3165    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6457   -1.6911    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.8854    0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4906   -1.1400    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.0150    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.0605   -0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3169   -2.4537   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -0.1095    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    0.4689    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -0.2933    1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    2.5604   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    2.9367   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    3.0287   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.7922    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.0448    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    1.1664    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -1.6445   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -0.6916   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.3464   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -1.0243    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -1.9283    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.8416    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    0.3381    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.1491   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -0.5309   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.9871   -2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -0.8393   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    1.5031    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.0651   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    1.4208    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -1.6531   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.6477   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.4988   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    1.3629   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    2.0941   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.7502    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298    1.4588   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    0.2523   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.2811   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9431    2.6541   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    3.0387   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789    2.4275    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3143    0.4116    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673   -1.4267   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.6909    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.0603    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.9965    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.8092    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -1.9913   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -2.5043    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -2.1415    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.4322    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -0.1503    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -1.9077    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -3.0814   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -2.8643   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.5386   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -1.1320    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    1.5810    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063   -0.0145   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    0.3156    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    0.5945    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
  3 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  1
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
M  END


  Mrv0541 02241212342D          

 35 39  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -1.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0793    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649    0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7785    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  1  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 22  1  1  0  0  0
 10 34  1  1  0  0  0
  5 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302829

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(OC)C(C)O)CC[C@H](O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/c1-19(8-9-22(33-7)20(2)31)21-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)5/h19-25,31-32H,8-18H2,1-7H3/t19-,20?,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
KCKYABDSAUPMLI-XUDURKDJSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.7321

> <EXACT_MASS>
460.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.10038053162572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.769773404

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.507678029343985

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349176245695932

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
134.49379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302829
     RDKit          3D
25-Hydroxy-24-methoxycycloartanol
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.3605    2.4709   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.1564   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.8291    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3472    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.8575   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -1.4738   -0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0386   -1.8528    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.4917   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8442    0.0707   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.0369   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.0465   -0.9215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3452    1.2746   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.6397   -1.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5567    0.0637   -2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    1.1465   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    0.8773   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6213    0.9380   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    0.5691   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    2.3416   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    0.0188    0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4083   -1.2762    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    0.0956    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -0.1031    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.3165    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6457   -1.6911    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.8854    0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4906   -1.1400    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.0150    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.0605   -0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3169   -2.4537   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -0.1095    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    0.4689    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -0.2933    1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    2.5604   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    2.9367   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    3.0287   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.7922    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.0448    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    1.1664    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -1.6445   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -0.6916   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.3464   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -1.0243    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -1.9283    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.8416    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    0.3381    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.1491   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -0.5309   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.9871   -2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -0.8393   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    1.5031    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.0651   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    1.4208    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -1.6531   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.6477   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.4988   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    1.3629   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    2.0941   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.7502    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298    1.4588   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    0.2523   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.2811   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9431    2.6541   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    3.0387   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789    2.4275    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3143    0.4116    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673   -1.4267   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.6909    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.0603    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.9965    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.8092    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -1.9913   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -2.5043    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -2.1415    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.4322    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -0.1503    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -1.9077    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -3.0814   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -2.8643   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.5386   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -1.1320    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    1.5810    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063   -0.0145   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    0.3156    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    0.5945    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
  3 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  1
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  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      -6.016  -0.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.349  -0.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.349  -2.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.016  -3.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.682  -2.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.682  -0.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.348  -0.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.348  -3.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.015  -2.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.015  -0.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.015   2.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.348   1.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.653   2.185   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.681   1.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.681  -0.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.986  -0.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.986   1.415   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.683  -3.205   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.682   0.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.681   2.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.986   4.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.653   3.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.320   3.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.654   4.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.987   3.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.321   4.495   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.987   2.185   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.681   4.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.105  -4.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.246  -4.538   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.681  -1.665   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.654   6.035   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.987   6.805   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.015   0.645   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.682  -3.975   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    8   35                                             
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10   19                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15   34                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6    7                                                       
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   21   28   13                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   15                                                            
CONECT   32   24   33                                                       
CONECT   33   32                                                            
CONECT   34   10                                                            
CONECT   35    5                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0302829
HETATM    1  C1  UNL     1       6.361   2.471  -1.608  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.152   1.156  -1.300  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.050   0.829   0.006  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.659   0.347   0.412  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.349  -0.858  -0.401  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.992  -1.474  -0.125  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.039  -1.853   1.361  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.872  -0.492  -0.317  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.844   0.071  -1.729  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.418   0.037  -2.201  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.332  -0.047  -0.922  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.345   1.275  -0.239  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.707  -0.640  -1.068  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.557   0.064  -2.072  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.424   1.147  -1.566  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.107   0.877  -0.272  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.621   0.938  -0.361  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.146   0.569  -1.711  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.138   2.342  -0.050  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.271   0.019   0.652  1.00  0.00           C  
HETATM   21  O2  UNL     1      -6.408  -1.276   0.201  1.00  0.00           O  
HETATM   22  C20 UNL     1      -5.606   0.096   2.009  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.106  -0.103   1.934  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.678  -0.317   0.473  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.646  -1.691   0.047  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.361  -0.885   0.223  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.491  -1.140   1.390  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.035  -1.015   1.248  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.497  -1.060  -0.135  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.317  -2.454  -0.653  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.059  -0.109   0.560  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.460   0.469   0.556  1.00  0.00           C  
HETATM   33  O3  UNL     1       6.738  -0.293   1.929  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.419   2.560  -2.716  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.246   2.937  -1.190  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.417   3.029  -1.332  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.172   1.792   0.591  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.680   0.045   1.479  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.918   1.166   0.338  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.089  -1.644  -0.136  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.497  -0.692  -1.505  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.916  -2.346  -0.789  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.624  -1.024   1.978  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.110  -1.928   1.724  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.618  -2.842   1.571  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.068   0.338   0.387  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.162   1.149  -1.731  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.447  -0.531  -2.430  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.182   0.987  -2.760  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.261  -0.839  -2.868  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.327   1.503   0.236  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.091   2.065  -1.007  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.398   1.421   0.560  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.528  -1.653  -1.549  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.202  -0.648  -2.665  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.862   0.499  -2.844  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.177   1.363  -2.385  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.803   2.094  -1.560  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.838   1.750   0.403  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.230   1.459  -2.400  1.00  0.00           H  
HETATM   61  H28 UNL     1      -7.218   0.252  -1.561  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.648  -0.281  -2.187  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.943   2.654  -0.718  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.274   3.039  -0.215  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.379   2.428   1.031  1.00  0.00           H  
HETATM   66  H33 UNL     1      -7.314   0.412   0.804  1.00  0.00           H  
HETATM   67  H34 UNL     1      -7.167  -1.427  -0.399  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.106  -0.691   2.633  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.870   1.060   2.518  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.876  -0.996   2.551  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.591   0.809   2.328  1.00  0.00           H  
HETATM   72  H39 UNL     1      -4.009  -1.991  -0.932  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.731  -2.504   0.806  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.802  -2.142   1.817  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.789  -0.432   2.223  1.00  0.00           H  
HETATM   76  H43 UNL     1       0.396  -0.150   1.838  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.420  -1.908   1.785  1.00  0.00           H  
HETATM   78  H45 UNL     1       1.113  -3.081  -0.212  1.00  0.00           H  
HETATM   79  H46 UNL     1      -0.627  -2.864  -0.186  1.00  0.00           H  
HETATM   80  H47 UNL     1       0.289  -2.539  -1.758  1.00  0.00           H  
HETATM   81  H48 UNL     1       7.034  -1.132   0.132  1.00  0.00           H  
HETATM   82  H49 UNL     1       8.412   1.581   0.414  1.00  0.00           H  
HETATM   83  H50 UNL     1       9.106  -0.014  -0.221  1.00  0.00           H  
HETATM   84  H51 UNL     1       8.986   0.316   1.522  1.00  0.00           H  
HETATM   85  H52 UNL     1       6.593   0.594   2.373  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4   31   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   29   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   29
CONECT   12   51   52   53
CONECT   13   14   26   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   24   59
CONECT   17   18   19   20
CONECT   18   60   61   62
CONECT   19   63   64   65
CONECT   20   21   22   66
CONECT   21   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   26
CONECT   25   26   72   73
CONECT   26   27
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30
CONECT   30   78   79   80
CONECT   31   32   33   81
CONECT   32   82   83   84
CONECT   33   85
END

HMDB0302829
     RDKit          3D
25-Hydroxy-24-methoxycycloartanol
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.3605    2.4709   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.1564   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.8291    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3472    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.8575   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -1.4738   -0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0386   -1.8528    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.4917   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8442    0.0707   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.0369   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.0465   -0.9215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3452    1.2746   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.6397   -1.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5567    0.0637   -2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    1.1465   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    0.8773   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6213    0.9380   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    0.5691   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    2.3416   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    0.0188    0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4083   -1.2762    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    0.0956    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -0.1031    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.3165    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6457   -1.6911    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.8854    0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4906   -1.1400    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.0150    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.0605   -0.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3169   -2.4537   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -0.1095    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    0.4689    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -0.2933    1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    2.5604   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    2.9367   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    3.0287   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.7922    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.0448    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    1.1664    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -1.6445   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -0.6916   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.3464   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -1.0243    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -1.9283    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.8416    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    0.3381    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.1491   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -0.5309   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.9871   -2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -0.8393   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    1.5031    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.0651   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    1.4208    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -1.6531   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.6477   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.4988   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    1.3629   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    2.0941   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.7502    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298    1.4588   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    0.2523   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.2811   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9431    2.6541   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    3.0387   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789    2.4275    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3143    0.4116    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673   -1.4267   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.6909    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.0603    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.9965    2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.8092    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -1.9913   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -2.5043    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -2.1415    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.4322    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -0.1503    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -1.9077    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -3.0814   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -2.8643   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.5386   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -1.1320    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    1.5810    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063   -0.0145   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    0.3156    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    0.5945    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
  3 31  1  0
 31 32  1  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
 26 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  1
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₃

Average Molecular Weight

460.7321

Monoisotopic Molecular Weight

460.39164553

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(OC)C(C)O)CC[C@H](O)C3(C)C

InChI Identifier

InChI=1S/C30H52O3/c1-19(8-9-22(33-7)20(2)31)21-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)5/h19-25,31-32H,8-18H2,1-7H3/t19-,20?,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1

InChI Key

KCKYABDSAUPMLI-XUDURKDJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.29	ALOGPS
logP	5.77	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.49 m³·mol⁻¹	ChemAxon
Polarizability	57.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.07	32859911
AllCCS	[M+H-H2O]+	216.523	32859911
AllCCS	[M+Na]+	219.887	32859911
AllCCS	[M+NH4]+	219.484	32859911
AllCCS	[M-H]-	210.074	32859911
AllCCS	[M+Na-2H]-	212.714	32859911
AllCCS	[M+HCOO]-	215.769	32859911
DeepCCS	[M-2H]-	245.832	30932474
DeepCCS	[M+Na]+	219.712	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 10V, Positive-QTOF	splash10-01ox-0001900000-8825a721e8be122e88f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 20V, Positive-QTOF	splash10-054o-1119800000-ecd09a25883646a243a7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 40V, Positive-QTOF	splash10-052s-1059300000-bbf1f24e9702bd37cced	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 10V, Negative-QTOF	splash10-0a4i-0000900000-4506f126af6bd82119cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 20V, Negative-QTOF	splash10-0a4l-0001900000-72e606e1c95fc7e17b77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 40V, Negative-QTOF	splash10-0adu-9001400000-1ac6a8c2d88c56e49b3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 10V, Positive-QTOF	splash10-03di-0401900000-55fc1989339ee4cb905b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 20V, Positive-QTOF	splash10-0gy9-9636600000-228adfd989bcb9065fc6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 40V, Positive-QTOF	splash10-114j-8395300000-340b0dbb903e679eaf97	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 10V, Negative-QTOF	splash10-0a4i-0000900000-726fa6d9e0cd87032247	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 20V, Negative-QTOF	splash10-0cdl-1002900000-8944df93c361382b77e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Hydroxy-24-methoxycycloartanol 40V, Negative-QTOF	splash10-00r5-6206900000-d524f04688ac0c4a982b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006390

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 25-Hydroxy-24-methoxycycloartanol (HMDB0302829)

MOL for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

3D MOL for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

3D SDF for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

3D-SDF for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

PDB for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

3D PDB for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

SMILES for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

INCHI for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

Structure for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

3D Structure for HMDB0302829 (25-Hydroxy-24-methoxycycloartanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra