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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:50:46 UTC

Update Date

2021-09-26 23:11:06 UTC

HMDB ID

HMDB0255888

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ocotillol

Description

AC1MY3C6 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. AC1MY3C6 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ocotillol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ocotillol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161520062D          

 33 37  0  0  0  0            999 V2000
   -2.3886   -2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0255888
     RDKit          3D
Ocotillol
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.1411    2.2317    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.9609    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161520062D          

 33 37  0  0  0  0            999 V2000
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    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255888

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

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

> <INCHI_KEY>
RQBNSDSKUAGBOI-UHFFFAOYSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.743

> <EXACT_MASS>
460.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
56.29839288273076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.8619673636666665

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325328794365333

> <JCHEM_PKA_STRONGEST_BASIC>
-0.834937872345941

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
134.48090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255888
     RDKit          3D
Ocotillol
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.1411    2.2317    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.9609    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    0.3620    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    1.3052    2.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -0.0560    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -0.3496   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -0.9776   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -0.1852   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    0.9665   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.1124   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -1.7640   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.8095   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -1.6192   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -2.8637    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.4339   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    0.1428    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.8776    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.2361    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    0.7676    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    2.2715    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    0.6493    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    1.4988    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022    1.0680    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    2.1587    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    0.6363   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224    1.7323   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.5310   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.1546   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -1.3509   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -1.9138   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -1.2499    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -1.7454    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    0.3124    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664    2.0994   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    2.5153    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    3.0702    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -0.6080    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584    0.1741    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    1.0969    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    2.2115    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -0.9897    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.5662   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869   -1.0681   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.0234   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.8763   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.6826   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    1.6472   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    1.6025   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -1.8806    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.1292   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -2.7394   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -2.8156   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -0.9853   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.5952    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.7004    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -3.3918   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.3202   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.6319    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    0.8612    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    1.0304    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    1.8943    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.5863   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    2.3877   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    2.7610   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.7064    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.3790    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.0849    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    2.5840    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.3112    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896    0.2887    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3551    1.7917   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    1.9199   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    1.4466   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    2.6634   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -0.7526   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -0.1129   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -1.3750   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    0.4173   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -1.7367    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -1.7698   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.9059   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -2.9846   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -2.4138    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -0.8892    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -2.3367    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  1  0
 33  5  1  0
 15 10  1  0
 31 18  1  0
 31 13  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.459  -5.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.073  -4.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.401  -6.071   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.745  -3.300   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.687  -4.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.416  -2.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.109  -2.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.089  -2.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.329  -4.740   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8    5                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   32                                             
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   14   19   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0255888
HETATM    1  C1  UNL     1       6.141   2.232   0.562  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.969   0.961   1.363  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.374   0.362   1.510  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.492   1.305   2.604  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.130  -0.056   0.660  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.757  -0.350  -0.698  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.541  -0.978  -1.394  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.427  -0.185  -0.791  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.098   0.966  -1.688  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.268  -1.112  -0.540  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.775  -1.764  -1.843  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.240  -1.810  -1.738  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.052  -1.619  -0.256  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.622  -2.864   0.382  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.025  -0.434  -0.122  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.864   0.143   1.195  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.487   0.878   1.195  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.455   0.236   0.233  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.835   0.768   0.402  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.688   2.271   0.109  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.455   0.649   1.732  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.738   1.499   1.712  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.702   1.068   0.684  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.568   2.159   0.425  1.00  0.00           O  
HETATM   25  C23 UNL     1      -5.144   0.636  -0.627  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.322   1.732  -1.682  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.026  -0.531  -1.108  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.745   0.155  -0.625  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.693  -1.351  -0.547  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.316  -1.914  -0.662  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.297  -1.250   0.211  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.533  -1.745   1.637  1.00  0.00           C  
HETATM   33  O3  UNL     1       3.837   0.312   0.426  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.866   2.099  -0.243  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.119   2.515   0.208  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.441   3.070   1.248  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.347  -0.608   2.039  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.758   0.174   0.485  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.068   1.097   1.966  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.826   2.212   2.825  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.137  -0.990   1.239  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.980   0.566  -1.255  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.587  -1.068  -0.631  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.453  -2.023  -1.045  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.618  -0.876  -2.487  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.915   0.683  -2.744  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.320   1.647  -1.279  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.032   1.603  -1.727  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.632  -1.881   0.179  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.984  -1.129  -2.718  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.216  -2.739  -2.022  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.114  -2.816  -2.062  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.225  -0.985  -2.290  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.227  -3.595   0.439  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.150  -2.700   1.316  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.356  -3.392  -0.298  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.815   0.320  -0.921  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.886  -0.632   1.984  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.672   0.861   1.432  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.865   1.030   2.201  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.249   1.894   0.780  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.185   0.586  -0.812  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.028   2.388  -0.787  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.626   2.761  -0.104  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.232   2.706   1.009  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.837  -0.379   1.980  1.00  0.00           H  
HETATM   67  H34 UNL     1      -2.866   1.085   2.574  1.00  0.00           H  
HETATM   68  H35 UNL     1      -4.498   2.584   1.725  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.192   1.311   2.732  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.390   0.289   1.130  1.00  0.00           H  
HETATM   71  H38 UNL     1      -7.355   1.792  -0.053  1.00  0.00           H  
HETATM   72  H39 UNL     1      -4.355   1.920  -2.226  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.039   1.447  -2.479  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.736   2.663  -1.235  1.00  0.00           H  
HETATM   75  H42 UNL     1      -5.873  -0.753  -2.164  1.00  0.00           H  
HETATM   76  H43 UNL     1      -7.075  -0.113  -1.037  1.00  0.00           H  
HETATM   77  H44 UNL     1      -6.002  -1.375  -0.421  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.294   0.417  -1.628  1.00  0.00           H  
HETATM   79  H46 UNL     1      -4.155  -1.737   0.367  1.00  0.00           H  
HETATM   80  H47 UNL     1      -4.274  -1.770  -1.422  1.00  0.00           H  
HETATM   81  H48 UNL     1      -1.982  -1.906  -1.728  1.00  0.00           H  
HETATM   82  H49 UNL     1      -2.362  -2.985  -0.374  1.00  0.00           H  
HETATM   83  H50 UNL     1      -0.741  -2.414   2.003  1.00  0.00           H  
HETATM   84  H51 UNL     1      -1.529  -0.889   2.369  1.00  0.00           H  
HETATM   85  H52 UNL     1      -2.482  -2.337   1.711  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    5
CONECT    3   37   38   39
CONECT    4   40
CONECT    5    6   33   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   33
CONECT    9   46   47   48
CONECT   10   11   15   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   31
CONECT   14   54   55   56
CONECT   15   16   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   31   62
CONECT   19   20   21   28
CONECT   20   63   64   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   25   70
CONECT   24   71
CONECT   25   26   27   28
CONECT   26   72   73   74
CONECT   27   75   76   77
CONECT   28   29   78
CONECT   29   30   79   80
CONECT   30   31   81   82
CONECT   31   32
CONECT   32   83   84   85
END

HMDB0255888
     RDKit          3D
Ocotillol
 85 89  0  0  0  0  0  0  0  0999 V2000
    6.1411    2.2317    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.9609    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    0.3620    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    1.3052    2.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -0.0560    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -0.3496   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -0.9776   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -0.1852   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    0.9665   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.1124   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -1.7640   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.8095   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -1.6192   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -2.8637    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.4339   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    0.1428    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.8776    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.2361    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    0.7676    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    2.2715    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    0.6493    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    1.4988    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022    1.0680    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    2.1587    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1436    0.6363   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224    1.7323   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -0.5310   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.1546   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -1.3509   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -1.9138   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -1.2499    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -1.7454    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    0.3124    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664    2.0994   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    2.5153    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    3.0702    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -0.6080    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584    0.1741    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    1.0969    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    2.2115    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -0.9897    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.5662   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869   -1.0681   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.0234   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.8763   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.6826   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    1.6472   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    1.6025   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -1.8806    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.1292   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -2.7394   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -2.8156   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -0.9853   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.5952    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.7004    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -3.3918   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.3202   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.6319    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    0.8612    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    1.0304    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    1.8943    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.5863   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    2.3877   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    2.7610   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.7064    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.3790    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.0849    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    2.5840    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.3112    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896    0.2887    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3551    1.7917   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    1.9199   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    1.4466   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    2.6634   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -0.7526   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -0.1129   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -1.3750   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    0.4173   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -1.7367    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -1.7698   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.9059   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -2.9846   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -2.4138    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -0.8892    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -2.3367    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  1  0
 33  5  1  0
 15 10  1  0
 31 18  1  0
 31 13  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₃

Average Molecular Weight

460.743

Monoisotopic Molecular Weight

460.391645534

IUPAC Name

14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

InChI Identifier

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

InChI Key

RQBNSDSKUAGBOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
3-hydroxysteroid
Hydroxysteroid
Steroid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	5.65	ALOGPS
logP	5.86	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	14.33	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	2	ChemAxon
Refractivity	134.48 m³·mol⁻¹	ChemAxon
Polarizability	56.3 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	243.957	30932474
DeepCCS	[M+Na]+	219.185	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ocotillol	CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	3138.5	Standard polar	33892256
Ocotillol	CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	3333.5	Standard non polar	33892256
Ocotillol	CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	3642.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k92-5003900000-60694755899a982d01ca	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocotillol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

3850493

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ocotillol (HMDB0255888)

MOL for HMDB0255888 (Ocotillol)

3D MOL for HMDB0255888 (Ocotillol)

3D SDF for HMDB0255888 (Ocotillol)

3D-SDF for HMDB0255888 (Ocotillol)

PDB for HMDB0255888 (Ocotillol)

3D PDB for HMDB0255888 (Ocotillol)

SMILES for HMDB0255888 (Ocotillol)

INCHI for HMDB0255888 (Ocotillol)

Structure for HMDB0255888 (Ocotillol)

3D Structure for HMDB0255888 (Ocotillol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra