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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:58:58 UTC

Update Date

2021-09-23 20:58:58 UTC

HMDB ID

HMDB0302827

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methyl-24-methoxycycloartanol

Description

24-methyl-24-methoxycycloartanol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methyl-24-methoxycycloartanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methyl-24-methoxycycloartanol can be found in rice, which makes 24-methyl-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 02241212332D          

 36 40  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
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    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3649    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3649    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
    2.4930    1.5832    0.0000 C   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
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 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 28  1  6  0  0  0
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  7 19  1  1  0  0  0
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 32 34  1  0  0  0  0
 10 35  1  1  0  0  0
  5 36  1  6  0  0  0
 13 22  1  1  0  0  0
M  END

HMDB0302827
     RDKit          3D
24-Methyl-24-methoxycycloartanol
 90 94  0  0  0  0  0  0  0  0999 V2000
    6.7036   -2.7127    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -2.0798   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2859   -0.8313   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4092    0.5284    0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1813    1.9669    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 90  1  0
M  END


  Mrv0541 02241212332D          

 36 40  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
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   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 C   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
    2.4930    1.5832    0.0000 C   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
 24 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 35  1  1  0  0  0
  5 36  1  6  0  0  0
 13 22  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302827

> <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(C)(OC)C(C)C)CC[C@H](O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O2/c1-21(2)30(8,34-9)16-12-22(3)23-13-15-29(7)25-11-10-24-27(4,5)26(33)14-17-31(24)20-32(25,31)19-18-28(23,29)6/h21-26,33H,10-20H2,1-9H3/t22-,23-,24+,25+,26+,28-,29+,30?,31-,32+/m1/s1

> <INCHI_KEY>
KJZFRJMMSQEEPG-FFMUYPJPSA-N

> <FORMULA>
C32H56O2

> <MOLECULAR_WEIGHT>
472.7858

> <EXACT_MASS>
472.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.71620230741346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
7.568180235666667

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349194055718775

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
142.1651

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302827
     RDKit          3D
24-Methyl-24-methoxycycloartanol
 90 94  0  0  0  0  0  0  0  0999 V2000
    6.7036   -2.7127    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -2.0798   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -0.8927   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840   -0.4538   -1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -1.3647   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.8313   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4530    0.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2612    1.6229   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.5284    0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1813    1.9669    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    2.2307    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    0.9396    0.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2342    0.1355    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.0406   -0.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0617    1.9067    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    1.7657    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    0.3310    0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3122    0.0852   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591    1.1660    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    0.1883   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742   -1.2952    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9919   -1.6253    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -2.2994   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -2.0360   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.5881   -0.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4897   -0.2275   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.2763   -0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5883   -1.4035   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -1.1919    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    0.2414    0.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2673    0.7320   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.0278    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    0.0401   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    1.4350    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711   -3.5850    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -2.2446    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -3.2987    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.6484   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -0.7415   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -0.9703   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -1.5918    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -2.5248   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.6885    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.9487   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    0.6126    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.4417    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    2.1244   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.3538   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -0.1236    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.0249    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    2.7056    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    2.4922    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    3.0893    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.8474    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -0.3454    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.5628    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.6380   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    1.7102    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    2.9794    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    2.0820   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    2.4303    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.1651    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529    2.0656   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2310    0.9272    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    1.4645    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.5680   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    1.1972   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5579    0.1491   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753   -1.3411    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379   -1.4763   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -2.4484   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -3.3037    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -2.2395    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -2.7124   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -1.0654   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    0.7336   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -2.2373    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.8600   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -1.6445    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.8136   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.2567   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    1.8207   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.3234   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -0.4216    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4121   -0.9460   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437    0.4748    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    0.7376   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    2.0212    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    2.0081   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.6192    1.2278 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
  3 32  1  0
 32 33  1  0
 32 34  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  6
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  1
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  1
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  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  C   UNK     0       5.987   2.185   0.000  0.00  0.00           C+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       4.654   2.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.987   6.805   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -2.015   0.645   0.000  0.00  0.00           H+0
HETATM   36  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   36                                             
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   35                                             
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   33                                             
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   34                                                       
CONECT   33   24                                                            
CONECT   34   32                                                            
CONECT   35   10                                                            
CONECT   36    5                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0302827
HETATM    1  C1  UNL     1       6.704  -2.713   0.697  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.766  -2.080  -0.473  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.889  -0.893  -0.608  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.084  -0.454  -1.999  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.629  -1.365  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.286  -0.831  -0.076  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.808   0.453   0.411  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.261   1.623  -0.399  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.409   0.528   0.898  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.181   1.967   1.397  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.296   2.231   1.287  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.858   0.940   0.855  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.234   0.135   2.075  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.055   1.041  -0.050  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.062   1.907   0.679  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.459   1.766   0.108  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.866   0.331   0.360  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.312   0.085  -0.054  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.159   1.166   0.558  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.461   0.188  -1.563  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.674  -1.295   0.423  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.992  -1.625   0.186  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.799  -2.299  -0.256  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.330  -2.036  -0.099  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.963  -0.588  -0.357  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.490  -0.227  -1.695  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.542  -0.276  -0.450  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.588  -1.404  -0.465  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.224  -1.192   0.034  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.259   0.241   0.043  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.267   0.732  -1.360  1.00  0.00           C  
HETATM   32  C30 UNL     1       6.743   0.028   0.277  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.144   0.040  -0.390  1.00  0.00           C  
HETATM   34  C32 UNL     1       6.367   1.435   0.424  1.00  0.00           C  
HETATM   35  H1  UNL     1       7.471  -3.585   0.599  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.009  -2.245   1.624  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.776  -3.299   0.929  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.057   0.648  -2.151  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.105  -0.742  -2.332  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.399  -0.970  -2.736  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.850  -1.592   1.036  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.533  -2.525  -0.408  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.646  -1.689   0.399  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.897  -0.949  -1.159  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.398   0.613   1.405  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.694   2.442   0.192  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.389   2.124  -0.924  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.999   1.354  -1.182  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.361  -0.124   1.799  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.443   2.025   2.488  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.795   2.706   0.892  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.734   2.492   2.291  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.533   3.089   0.630  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.659   0.847   2.848  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.397  -0.345   2.599  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.074  -0.563   1.872  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.768   1.638  -0.936  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.133   1.710   1.748  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.779   2.979   0.565  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.548   2.082  -0.928  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.109   2.430   0.716  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.830   0.165   1.454  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.053   2.066  -0.107  1.00  0.00           H  
HETATM   64  H30 UNL     1      -8.231   0.927   0.595  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.744   1.464   1.544  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.896  -0.568  -2.108  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.132   1.197  -1.862  1.00  0.00           H  
HETATM   68  H34 UNL     1      -7.558   0.149  -1.772  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.475  -1.341   1.505  1.00  0.00           H  
HETATM   70  H36 UNL     1      -8.238  -1.476  -0.743  1.00  0.00           H  
HETATM   71  H37 UNL     1      -6.027  -2.448  -1.328  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.992  -3.304   0.224  1.00  0.00           H  
HETATM   73  H39 UNL     1      -4.070  -2.239   0.963  1.00  0.00           H  
HETATM   74  H40 UNL     1      -3.800  -2.712  -0.807  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.389  -1.065  -2.421  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.660   0.734  -2.173  1.00  0.00           H  
HETATM   77  H43 UNL     1      -2.058  -2.237   0.142  1.00  0.00           H  
HETATM   78  H44 UNL     1      -1.542  -1.860  -1.499  1.00  0.00           H  
HETATM   79  H45 UNL     1      -0.094  -1.645   1.063  1.00  0.00           H  
HETATM   80  H46 UNL     1       0.487  -1.814  -0.589  1.00  0.00           H  
HETATM   81  H47 UNL     1      -0.616   0.257  -1.887  1.00  0.00           H  
HETATM   82  H48 UNL     1       0.130   1.821  -1.495  1.00  0.00           H  
HETATM   83  H49 UNL     1       1.129   0.323  -1.887  1.00  0.00           H  
HETATM   84  H50 UNL     1       6.821  -0.422   1.275  1.00  0.00           H  
HETATM   85  H51 UNL     1       8.412  -0.946  -0.766  1.00  0.00           H  
HETATM   86  H52 UNL     1       8.844   0.475   0.343  1.00  0.00           H  
HETATM   87  H53 UNL     1       8.088   0.738  -1.249  1.00  0.00           H  
HETATM   88  H54 UNL     1       7.272   2.021   0.843  1.00  0.00           H  
HETATM   89  H55 UNL     1       6.091   2.008  -0.453  1.00  0.00           H  
HETATM   90  H56 UNL     1       5.610   1.619   1.228  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    5   32
CONECT    4   38   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   30   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   30
CONECT   13   54   55   56
CONECT   14   15   27   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   25   62
CONECT   18   19   20   21
CONECT   19   63   64   65
CONECT   20   66   67   68
CONECT   21   22   23   69
CONECT   22   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   27
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31
CONECT   31   81   82   83
CONECT   32   33   34   84
CONECT   33   85   86   87
CONECT   34   88   89   90
END

HMDB0302827
     RDKit          3D
24-Methyl-24-methoxycycloartanol
 90 94  0  0  0  0  0  0  0  0999 V2000
    6.7036   -2.7127    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -2.0798   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -0.8927   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840   -0.4538   -1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -1.3647   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.8313   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4530    0.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2612    1.6229   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.5284    0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1813    1.9669    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    2.2307    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    0.9396    0.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2342    0.1355    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.0406   -0.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0617    1.9067    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    1.7657    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    0.3310    0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3122    0.0852   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591    1.1660    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    0.1883   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742   -1.2952    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9919   -1.6253    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -2.2994   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -2.0360   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.5881   -0.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4897   -0.2275   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.2763   -0.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5883   -1.4035   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -1.1919    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    0.2414    0.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2673    0.7320   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    0.0278    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    0.0401   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    1.4350    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711   -3.5850    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -2.2446    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -3.2987    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.6484   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -0.7415   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -0.9703   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -1.5918    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -2.5248   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.6885    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.9487   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    0.6126    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.4417    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    2.1244   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.3538   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -0.1236    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.0249    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    2.7056    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    2.4922    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    3.0893    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.8474    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -0.3454    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.5628    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.6380   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    1.7102    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    2.9794    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    2.0820   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    2.4303    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.1651    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529    2.0656   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2310    0.9272    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    1.4645    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.5680   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    1.1972   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5579    0.1491   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753   -1.3411    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379   -1.4763   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -2.4484   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -3.3037    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -2.2395    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -2.7124   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -1.0654   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    0.7336   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -2.2373    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.8600   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -1.6445    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.8136   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.2567   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    1.8207   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.3234   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -0.4216    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4121   -0.9460   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437    0.4748    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    0.7376   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    2.0212    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    2.0081   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.6192    1.2278 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
  3 32  1  0
 32 33  1  0
 32 34  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  6
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  1
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  1
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆O₂

Average Molecular Weight

472.7858

Monoisotopic Molecular Weight

472.428031036

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-methoxy-5,6-dimethylheptan-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)-5-methoxy-5,6-dimethylheptan-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(C)(OC)C(C)C)CC[C@H](O)C3(C)C

InChI Identifier

InChI=1S/C32H56O2/c1-21(2)30(8,34-9)16-12-22(3)23-13-15-29(7)25-11-10-24-27(4,5)26(33)14-17-31(24)20-32(25,31)19-18-28(23,29)6/h21-26,33H,10-20H2,1-9H3/t22-,23-,24+,25+,26+,28-,29+,30?,31-,32+/m1/s1

InChI Key

KJZFRJMMSQEEPG-FFMUYPJPSA-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
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302827)

Food

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	6.36	ALOGPS
logP	7.57	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.17 m³·mol⁻¹	ChemAxon
Polarizability	59.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	222.017	32859911
AllCCS	[M+H-H2O]+	220.553	32859911
AllCCS	[M+Na]+	223.738	32859911
AllCCS	[M+NH4]+	223.356	32859911
AllCCS	[M-H]-	214.409	32859911
AllCCS	[M+Na-2H]-	217.323	32859911
AllCCS	[M+HCOO]-	220.676	32859911
DeepCCS	[M-2H]-	251.414	30932474
DeepCCS	[M+Na]+	225.314	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	28.1269 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3637.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	777.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	334.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	284.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	820.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1344.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1287.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2166.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	749.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2268.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	908.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	352.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	796.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

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 - 24-Methyl-24-methoxycycloartanol 10V, Positive-QTOF	splash10-05fr-0001900000-07f8c156fa4b00e827a9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 20V, Positive-QTOF	splash10-0a4i-2628900000-814f793f793acabafdff	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 40V, Positive-QTOF	splash10-000i-3596200000-d9c03ef42359350e3eb2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 10V, Negative-QTOF	splash10-00di-0000900000-3c9b296b08da0625efe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 20V, Negative-QTOF	splash10-00di-0000900000-e871e11207537cadc193	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 40V, Negative-QTOF	splash10-0a71-4102900000-03893c085a4682021c43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 10V, Positive-QTOF	splash10-004i-2902300000-67f7bfe1ef5371b2f8bd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 20V, Positive-QTOF	splash10-00b9-9413200000-e955be6ce39de7a2d404	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 40V, Positive-QTOF	splash10-0fvl-9241100000-710051d39cb53df052fd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 10V, Negative-QTOF	splash10-00di-0000900000-d9db93651f6e247902a9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 20V, Negative-QTOF	splash10-00di-1000900000-f038a83c5c31fe199b3f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-24-methoxycycloartanol 40V, Negative-QTOF	splash10-00di-2102900000-04ef623d986861a7a976	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

FDB006388

KNApSAcK ID

Not Available

Chemspider ID

59696399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101280214

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 24-Methyl-24-methoxycycloartanol (HMDB0302827)

MOL for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

3D MOL for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

3D SDF for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

3D-SDF for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

PDB for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

3D PDB for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

SMILES for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

INCHI for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

Structure for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

3D Structure for HMDB0302827 (24-Methyl-24-methoxycycloartanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra