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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:28:09 UTC

Update Date

2021-09-24 12:28:09 UTC

HMDB ID

HMDB0304794

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7,11-Dioxolanost-8-en-3-yl acetate

Description

7,11-Dioxolanost-8-en-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 7,11-Dioxolanost-8-en-3-yl acetate.

Structure

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

  Mrv1652304032019052D          

 36 39  0  0  0  0            999 V2000
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7400    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
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 27 24  1  0  0  0  0
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 28 27  2  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 25  1  0  0  0  0
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 30  7  1  0  0  0  0
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 31  8  1  0  0  0  0
 31 16  1  0  0  0  0
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 32  9  1  0  0  0  0
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 33 21  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  2  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
M  END

HMDB0304794
     RDKit          3D
7,11-Dioxolanost-8-en-3-yl acetate
 86 89  0  0  0  0  0  0  0  0999 V2000
    9.2034    0.6861   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405   -0.0820   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652304032019052D          

 36 39  0  0  0  0            999 V2000
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    2.6089    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  2  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 15  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  8  1  0  0  0  0
 31 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  2  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304794

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3

> <INCHI_KEY>
MMVITYGCRCBTDU-UHFFFAOYSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.35110042854161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
7.218810689999998

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30583462620607

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656641782594965

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
144.23259999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304794
     RDKit          3D
7,11-Dioxolanost-8-en-3-yl acetate
 86 89  0  0  0  0  0  0  0  0999 V2000
    9.2034    0.6861   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405   -0.0820   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -1.3187   -1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    0.6061   -1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    0.0121   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.4580   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.3319   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.7683   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -2.2065   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.7234   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -0.3796    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.2674    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.2491    3.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -0.1605    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.1958    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    0.3791    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    1.8704    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -0.3429    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.1043    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    1.2398    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -1.2151    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -1.7309    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.4497    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -0.7210   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.7784   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.5148   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    1.4701   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    0.8683    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    0.3829   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9969    1.5306   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3645   -0.1230    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.0659   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    1.3642   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.9049   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -1.0889   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.5868   -2.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975    0.9794   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464    1.6285   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.1166   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.0874   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    0.3226   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    1.5288   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.3089   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.2528   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -2.6286   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -2.8920   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -2.3363    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.6611    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -1.0894    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.1864    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    2.5105    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475    2.0486    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    2.0996    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.1842    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987   -1.3820    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -0.2074    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    1.8591    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.1112    2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    1.7103    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.0910    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.8403    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -2.5809    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.9014    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.2500    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -1.1377    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -2.7740   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -1.9400   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.4990   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    0.2715   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    1.1136   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    1.7584    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312    2.4236   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    0.0655    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    1.6814    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.4529   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901    2.0857   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7420    1.0589   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036    2.1594    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -0.9902    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6753    0.6494    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2467   -0.4671    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.7041   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    2.0493   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.4101   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -1.9202   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.4450   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 11 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 16  5  1  0
 32 19  1  0
 15  8  1  0
 35 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -9.058   4.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.724   2.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.390   2.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.371   0.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.461   5.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.932   4.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.839   1.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.286   6.433   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.794   3.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.057   3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.391   4.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.723   4.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.895   6.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.852   1.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.346   1.617   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.611   6.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.425   5.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.827   2.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.724   3.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.390   3.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.865   0.657   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.056   4.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.918   6.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.333   2.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.900   4.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.883   2.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.364   3.402   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.888   4.867   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.407   3.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.870   3.082   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.381   5.187   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.351   4.042   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.834  -0.488   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.442   7.476   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.809   0.793   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.389   2.121   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   29                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   32                                                            
CONECT   10   11   12                                                       
CONECT   11   10   19                                                       
CONECT   12   10   20                                                       
CONECT   13   16   22                                                       
CONECT   14   15   26                                                       
CONECT   15   14   30                                                       
CONECT   16   13   31                                                       
CONECT   17   23   25                                                       
CONECT   18   24   32                                                       
CONECT   19    1    2   11                                                  
CONECT   20    3   12   22                                                  
CONECT   21    4   33   36                                                  
CONECT   22   13   20   32                                                  
CONECT   23   17   28   34                                                  
CONECT   24   18   27   35                                                  
CONECT   25   17   29   30                                                  
CONECT   26   14   29   36                                                  
CONECT   27   24   28   30                                                  
CONECT   28   23   27   31                                                  
CONECT   29    5    6   25   26                                             
CONECT   30    7   15   25   27                                             
CONECT   31    8   16   28   32                                             
CONECT   32    9   18   22   31                                             
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0304794
HETATM    1  C1  UNL     1       9.203   0.686  -1.275  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.940  -0.082  -1.143  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.887  -1.319  -1.149  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.748   0.606  -1.005  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.494   0.012  -0.872  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.486   0.458  -1.882  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.226  -0.332  -1.784  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.858  -0.768  -0.385  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.275  -2.206  -0.127  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.389  -0.723  -0.209  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.763  -0.380   0.904  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.574  -0.267   2.114  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.147  -0.249   3.289  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.075  -0.161   2.000  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.472   0.196   0.591  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.934   0.379   0.499  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.263   1.870   0.676  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.761  -0.343   1.517  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.653  -0.104   1.036  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.795   1.240   1.754  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.273  -1.215   1.857  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.443  -1.731   1.053  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.787  -0.450   0.254  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.910  -0.721  -0.598  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.837  -1.778  -1.647  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.546   0.515  -1.170  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.091   1.470  -0.137  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.158   0.868   0.742  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.354   0.383  -0.006  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.997   1.531  -0.757  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.365  -0.123   0.990  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.450  -0.066  -0.246  1.00  0.00           C  
HETATM   33  C30 UNL     1      -1.350   1.364  -0.740  1.00  0.00           C  
HETATM   34  C31 UNL     1      -0.907  -0.905  -1.361  1.00  0.00           C  
HETATM   35  C32 UNL     1       0.568  -1.089  -1.351  1.00  0.00           C  
HETATM   36  O4  UNL     1       1.057  -1.587  -2.407  1.00  0.00           O  
HETATM   37  H1  UNL     1       9.597   0.979  -0.261  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.046   1.628  -1.823  1.00  0.00           H  
HETATM   39  H3  UNL     1      10.009   0.117  -1.757  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.643  -1.087  -0.899  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.896   0.323  -2.925  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.234   1.529  -1.700  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.399   0.309  -2.175  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.367  -1.253  -2.421  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.811  -2.629  -1.027  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.386  -2.892  -0.017  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.855  -2.336   0.792  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.408   0.661   2.666  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.549  -1.089   2.373  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.968   1.186   0.382  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.662   2.510   0.034  1.00  0.00           H  
HETATM   52  H16 UNL     1       6.348   2.049   0.647  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.940   2.100   1.734  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.762   0.184   1.541  1.00  0.00           H  
HETATM   55  H19 UNL     1       5.999  -1.382   1.269  1.00  0.00           H  
HETATM   56  H20 UNL     1       5.374  -0.207   2.561  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.075   1.859   1.455  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.691   1.111   2.862  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.764   1.710   1.615  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.573  -2.091   1.953  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.589  -0.840   2.846  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.234  -2.581   0.415  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.283  -1.901   1.765  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.069   0.250   1.066  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.726  -1.138   0.089  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.568  -2.774  -1.233  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.903  -1.940  -2.007  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.295  -1.499  -2.559  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.379   0.272  -1.870  1.00  0.00           H  
HETATM   70  H34 UNL     1      -3.787   1.114  -1.749  1.00  0.00           H  
HETATM   71  H35 UNL     1      -4.262   1.758   0.534  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.431   2.424  -0.598  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.743   0.065   1.345  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.443   1.681   1.459  1.00  0.00           H  
HETATM   75  H39 UNL     1      -7.083  -0.453  -0.661  1.00  0.00           H  
HETATM   76  H40 UNL     1      -7.290   2.086  -1.379  1.00  0.00           H  
HETATM   77  H41 UNL     1      -8.742   1.059  -1.453  1.00  0.00           H  
HETATM   78  H42 UNL     1      -8.504   2.159   0.017  1.00  0.00           H  
HETATM   79  H43 UNL     1      -8.013  -0.990   1.571  1.00  0.00           H  
HETATM   80  H44 UNL     1      -8.675   0.649   1.710  1.00  0.00           H  
HETATM   81  H45 UNL     1      -9.247  -0.467   0.412  1.00  0.00           H  
HETATM   82  H46 UNL     1      -0.288   1.704  -0.544  1.00  0.00           H  
HETATM   83  H47 UNL     1      -2.088   2.049  -0.353  1.00  0.00           H  
HETATM   84  H48 UNL     1      -1.416   1.410  -1.862  1.00  0.00           H  
HETATM   85  H49 UNL     1      -1.333  -1.920  -1.260  1.00  0.00           H  
HETATM   86  H50 UNL     1      -1.115  -0.445  -2.363  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   15
CONECT    9   45   46   47
CONECT   10   11   11   35
CONECT   11   12   19
CONECT   12   13   13   14
CONECT   14   15   48   49
CONECT   15   16   50
CONECT   16   17   18
CONECT   17   51   52   53
CONECT   18   54   55   56
CONECT   19   20   21   32
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   32   64
CONECT   24   25   26   65
CONECT   25   66   67   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29   73   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
CONECT   32   33   34
CONECT   33   82   83   84
CONECT   34   35   85   86
CONECT   35   36   36
END

HMDB0304794
     RDKit          3D
7,11-Dioxolanost-8-en-3-yl acetate
 86 89  0  0  0  0  0  0  0  0999 V2000
    9.2034    0.6861   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405   -0.0820   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -1.3187   -1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    0.6061   -1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    0.0121   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.4580   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.3319   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.7683   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -2.2065   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.7234   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -0.3796    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.2674    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.2491    3.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -0.1605    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.1958    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    0.3791    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    1.8704    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -0.3429    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.1043    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    1.2398    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -1.2151    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -1.7309    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.4497    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -0.7210   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.7784   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.5148   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    1.4701   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    0.8683    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    0.3829   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9969    1.5306   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3645   -0.1230    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.0659   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    1.3642   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.9049   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -1.0889   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.5868   -2.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975    0.9794   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464    1.6285   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.1166   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.0874   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    0.3226   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    1.5288   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.3089   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.2528   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -2.6286   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -2.8920   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -2.3363    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.6611    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -1.0894    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.1864    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    2.5105    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475    2.0486    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    2.0996    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.1842    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987   -1.3820    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -0.2074    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    1.8591    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.1112    2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    1.7103    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.0910    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.8403    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -2.5809    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.9014    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.2500    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -1.1377    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -2.7740   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -1.9400   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -1.4990   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    0.2715   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    1.1136   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    1.7584    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312    2.4236   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    0.0655    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    1.6814    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.4529   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901    2.0857   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7420    1.0589   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036    2.1594    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -0.9902    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6753    0.6494    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2467   -0.4671    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.7041   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    2.0493   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.4101   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -1.9202   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.4450   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 11 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 16  5  1  0
 32 19  1  0
 15  8  1  0
 35 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
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  7 43  1  0
  7 44  1  0
  9 45  1  0
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 14 48  1  0
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 17 51  1  0
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 17 53  1  0
 18 54  1  0
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 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
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 25 66  1  0
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 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,11-Dioxolanost-8-en-3-yl acetic acid	Generator
2,6,6,11,15-Pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl acetic acid	HMDB

Chemical Formula

C₃₂H₅₀O₄

Average Molecular Weight

498.748

Monoisotopic Molecular Weight

498.37091009

IUPAC Name

2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

Traditional Name

2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3

InChI Key

MMVITYGCRCBTDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
11-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Cyclohexenone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304794)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	6.42	ALOGPS
logP	7.22	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.31	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.23 m³·mol⁻¹	ChemAxon
Polarizability	60.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	222.989	32859911
AllCCS	[M+H-H2O]+	221.529	32859911
AllCCS	[M+Na]+	224.702	32859911
AllCCS	[M+NH4]+	224.322	32859911
AllCCS	[M-H]-	219.481	32859911
AllCCS	[M+Na-2H]-	222.529	32859911
AllCCS	[M+HCOO]-	226.026	32859911
DeepCCS	[M-2H]-	256.879	30932474
DeepCCS	[M+Na]+	232.304	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C	3514.0	Semi standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C	3411.4	Standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C	3668.6	Standard polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O	3588.4	Semi standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O	3406.1	Standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O	3668.5	Standard polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C	3346.1	Semi standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C	3428.0	Standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C	3709.1	Standard polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C	3761.7	Semi standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C	3603.0	Standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C	3779.6	Standard polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O	3821.9	Semi standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O	3596.3	Standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O	3777.2	Standard polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C	3778.8	Semi standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C	3768.3	Standard non polar	33892256
7,11-Dioxolanost-8-en-3-yl acetate,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C	3880.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Positive-QTOF	splash10-052b-0000900000-2302e938b7389ef80765	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Positive-QTOF	splash10-0ads-1002900000-6715a9645d22f90925b0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Positive-QTOF	splash10-00ba-8342900000-4e8122b62b4d303947b4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Negative-QTOF	splash10-052b-0000900000-7cedd3a59763e93b237c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Negative-QTOF	splash10-0a4i-2000900000-621fea1bae50d6bae64b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Negative-QTOF	splash10-0a4u-5010900000-0bcd7e90e075864c7c0d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Positive-QTOF	splash10-000b-9106800000-5e975fb5553e85c3d2a9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Positive-QTOF	splash10-0aor-9003100000-1b71cf9715880473ed6d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Positive-QTOF	splash10-052f-9106000000-24b3764bca9cdde04a7c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Negative-QTOF	splash10-052b-8000900000-cda26d475bce243130bf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-5523ea838adec1aed592	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Negative-QTOF	splash10-052b-4000900000-8e571999b69ea76f0d99	2021-10-22	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

FDB098375

KNApSAcK ID

Not Available

Chemspider ID

196673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

226177

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 7,11-Dioxolanost-8-en-3-yl acetate (HMDB0304794)

MOL for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

3D MOL for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

3D SDF for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

3D-SDF for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

PDB for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

3D PDB for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

SMILES for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

INCHI for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

Structure for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

3D Structure for HMDB0304794 (7,11-Dioxolanost-8-en-3-yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra