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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:47:27 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034016

Secondary Accession Numbers

HMDB34016

Metabolite Identification

Common Name

6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one

Description

6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one is found in fruits. 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one is isolated from Mammea americana (mamey). 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one is an oxidation produced of Mammein.

Structure

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

  Mrv0541 05061307302D          

 29 32  0  0  0  0            999 V2000
    3.0084   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    4.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    3.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    4.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    2.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    4.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
M  END

HMDB0034016
     RDKit          3D
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9118    4.0219    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    3.0258    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.6823    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.7124    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.8514    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.8327    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    3.8847    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    1.6955    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.5905    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.5345   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.5227   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -1.5832   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.6947   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.3806   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    1.6656   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.6026    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.7299   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -2.8515   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -1.7993   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.6468    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.5473    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.9549    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -2.3536    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.9230   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -3.1251   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -3.4487   -1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.7430   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -1.5509   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -3.6718   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    5.0012    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.7721   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    4.1086   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    3.4325    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    2.8497    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.0539    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    1.2738    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.7950    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4311   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.0992    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859   -0.0283   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    1.6523   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    1.7118    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.5435   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.3628    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -1.0543    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    0.0094    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -3.7112   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.7892    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.8405    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -0.7434   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -1.2392   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -1.8617   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -3.0478    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -4.3683   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -4.2314    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 21  4  1  0
 27 23  1  0
 21  9  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

  Mrv0541 05061307302D          

 29 32  0  0  0  0            999 V2000
    3.0084   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    4.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    3.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    4.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    2.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    4.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034016

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C4OOC(C)(C)C4OC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3

> <INCHI_KEY>
HXNFGNDKYRUBRV-UHFFFAOYSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.4376

> <EXACT_MASS>
402.167853186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.17241951574682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-5-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.684008368999998

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.70810382716643

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.111067399384574

> <JCHEM_PKA_STRONGEST_BASIC>
-4.610933114117231

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
104.76379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034016
     RDKit          3D
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9118    4.0219    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    3.0258    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.6823    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.7124    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.8514    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.8327    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    3.8847    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    1.6955    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.5905    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.5345   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.5227   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -1.5832   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.6947   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.3806   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    1.6656   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.6026    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.7299   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -2.8515   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -1.7993   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.6468    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.5473    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.9549    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -2.3536    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.9230   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -3.1251   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -3.4487   -1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.7430   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -1.5509   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -3.6718   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    5.0012    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.7721   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    4.1086   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    3.4325    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    2.8497    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.0539    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    1.2738    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.7950    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4311   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.0992    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859   -0.0283   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    1.6523   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    1.7118    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.5435   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.3628    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -1.0543    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    0.0094    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -3.7112   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.7892    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.8405    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -0.7434   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -1.2392   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -1.8617   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -3.0478    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -4.3683   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -4.2314    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 21  4  1  0
 27 23  1  0
 21  9  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.616  -0.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.880  12.856   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.260  11.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.448   2.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.478   3.023   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   0.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.469   2.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.027  10.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.702   3.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.723  11.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.164   3.577   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.870   8.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.397   5.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.321   4.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.174   7.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.941   6.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.637   7.444   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.017   6.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.784   4.781   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.455   5.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.379   4.129   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.108   3.727   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.407   8.988   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.935   5.121   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.794   8.733   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.555   6.325   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.818   3.581   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.016   6.215   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.950   5.016   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   22                                                            
CONECT    5   22                                                            
CONECT    6    1    7                                                       
CONECT    7    6   11                                                       
CONECT    8   10   12                                                       
CONECT    9   11   13                                                       
CONECT   10    2    3    8                                                  
CONECT   11    7    9   14                                                  
CONECT   12    8   15   23                                                  
CONECT   13    9   24   26                                                  
CONECT   14   11   18   19                                                  
CONECT   15   12   17   18                                                  
CONECT   16   17   19   20                                                  
CONECT   17   15   16   25                                                  
CONECT   18   14   15   26                                                  
CONECT   19   14   16   27                                                  
CONECT   20   16   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22    4    5   21   29                                             
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   17                                                            
CONECT   26   13   18                                                       
CONECT   27   19   21                                                       
CONECT   28   20   29                                                       
CONECT   29   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0034016
HETATM    1  C1  UNL     1      -2.912   4.022   0.143  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.062   3.026   1.244  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.452   1.682   0.967  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.005   1.712   0.745  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.245   2.851   0.915  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.134   2.833   0.695  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.821   3.885   0.854  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.660   1.696   0.323  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.983   0.591   0.148  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.672  -0.534  -0.245  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.109  -0.523  -0.466  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.678  -1.583  -0.822  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.933   0.695  -0.288  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.381   0.381  -0.567  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.166   1.666  -0.380  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.818  -0.603   0.524  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.977  -1.730  -0.439  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.669  -2.851  -0.832  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.388  -1.799  -0.243  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.031  -0.647   0.150  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.379   0.547   0.351  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.375  -0.955   0.284  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.600  -2.354   0.253  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.332  -2.923  -0.384  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.723  -3.125  -1.707  1.00  0.00           O  
HETATM   26  O7  UNL     1      -2.974  -3.449  -1.694  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.649  -2.743  -0.737  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.387  -1.551  -1.302  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.624  -3.672  -0.026  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.627   5.001   0.597  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.148   3.772  -0.622  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.892   4.109  -0.387  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.683   3.433   2.230  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.151   2.850   1.414  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.648   1.054   1.864  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.961   1.274   0.063  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.665   3.795   1.227  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.572   1.431  -1.044  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.868   1.099   0.744  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.486  -0.028  -1.569  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.986   1.652  -1.113  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.629   1.712   0.631  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.505   2.543  -0.477  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.457  -1.363   0.075  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.943  -1.054   1.045  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.328   0.009   1.321  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.173  -3.711  -0.972  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.752  -2.789   1.256  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.036  -3.841   0.126  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.675  -0.743  -1.503  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.185  -1.239  -0.599  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.882  -1.862  -2.239  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.359  -3.048   0.492  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.097  -4.368  -0.761  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.046  -4.231   0.735  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5    5   21
CONECT    5    6   37
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   17
CONECT   11   12   12   13
CONECT   13   14   38   39
CONECT   14   15   16   40
CONECT   15   41   42   43
CONECT   16   44   45   46
CONECT   17   18   19   19
CONECT   18   47
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   27   48
CONECT   24   25   49
CONECT   25   26
CONECT   26   27
CONECT   27   28   29
CONECT   28   50   51   52
CONECT   29   53   54   55
END

HMDB0034016
     RDKit          3D
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9118    4.0219    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    3.0258    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.6823    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.7124    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.8514    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.8327    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    3.8847    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    1.6955    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.5905    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -0.5345   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.5227   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -1.5832   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.6947   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.3806   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    1.6656   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.6026    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.7299   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -2.8515   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -1.7993   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.6468    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.5473    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.9549    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -2.3536    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.9230   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -3.1251   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -3.4487   -1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.7430   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -1.5509   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -3.6718   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    5.0012    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.7721   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    4.1086   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    3.4325    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    2.8497    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.0539    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    1.2738    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.7950    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4311   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.0992    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859   -0.0283   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    1.6523   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    1.7118    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.5435   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.3628    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -1.0543    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    0.0094    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -3.7112   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.7892    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.8405    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -0.7434   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -1.2392   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -1.8617   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -3.0478    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -4.3683   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -4.2314    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 21  4  1  0
 27 23  1  0
 21  9  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Pyridin-2-yl-9H-beta-carboline	HMDB

Chemical Formula

C₂₂H₂₆O₇

Average Molecular Weight

402.4376

Monoisotopic Molecular Weight

402.167853186

IUPAC Name

9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-5-one

Traditional Name

9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-5-one

CAS Registry Number

30390-08-0

SMILES

CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C4OOC(C)(C)C4OC3=C12

InChI Identifier

InChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3

InChI Key

HXNFGNDKYRUBRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Butyrophenone
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Ortho-dioxolane
Heteroaromatic compound
Vinylogous acid
Dialkyl peroxide
Ketone
Lactone
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034016)
Cell membrane (HMDB: HMDB0034016)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034016)

Source

Exogenous

Exogenous (HMDB: HMDB0034016)

Food

Food (HMDB: HMDB0034016)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034016)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034016)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.68	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.76 m³·mol⁻¹	ChemAxon
Polarizability	42.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	191.932	31661259
DarkChem	[M-H]-	188.918	31661259
DeepCCS	[M-2H]-	226.709	30932474
DeepCCS	[M+Na]+	201.938	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	202.5	32859911
AllCCS	[M+Na-2H]-	202.7	32859911
AllCCS	[M+HCOO]-	203.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C4OOC(C)(C)C4OC3=C12	3848.4	Standard polar	33892256
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C4OOC(C)(C)C4OC3=C12	2854.1	Standard non polar	33892256
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C4OOC(C)(C)C4OC3=C12	3016.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one,1TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C)=C3C(=C12)OC1C3OOC1(C)C	2928.0	Semi standard non polar	33892256
6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one,1TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=C12)OC1C3OOC1(C)C	3142.5	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 - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6119000000-5172fb428761cfb524db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-8110900000-0311381745bc07922e99	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 10V, Positive-QTOF	splash10-0udi-2009700000-6331d856b247da61d117	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 20V, Positive-QTOF	splash10-054k-4029100000-464ff2ae0227237686b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 40V, Positive-QTOF	splash10-054o-8095000000-ac11573ff3ba41b55f3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 10V, Negative-QTOF	splash10-0udi-3005900000-08c52dbc8d195066d697	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 20V, Negative-QTOF	splash10-0pvi-7029300000-094e88781c0a2b559302	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 40V, Negative-QTOF	splash10-0a4i-9041000000-048328fd13f5b38dcd73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 10V, Positive-QTOF	splash10-0udi-0000900000-fa1aba5cde120fbcce87	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 20V, Positive-QTOF	splash10-0udi-0009800000-5e2b9315550679a12ff8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 40V, Positive-QTOF	splash10-014i-1019000000-66d63f3753cb5d21cd17	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 10V, Negative-QTOF	splash10-0udi-0000900000-694f72938bd541622142	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 20V, Negative-QTOF	splash10-0udi-0006900000-c5e16c5c60c57914f630	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one 40V, Negative-QTOF	splash10-0ktf-4109000000-16707c561ae047a79fe4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB012254

KNApSAcK ID

Not Available

Chemspider ID

35013686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751512

PDB ID

Not Available

ChEBI ID

175987

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one (HMDB0034016)

MOL for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

3D MOL for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

3D SDF for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

3D-SDF for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

PDB for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

3D PDB for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

SMILES for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

INCHI for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

Structure for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

3D Structure for HMDB0034016 (6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra