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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:38 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029317

Secondary Accession Numbers

HMDB29317

Metabolite Identification

Common Name

Angelicolide

Description

Angelicolide belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Based on a literature review very few articles have been published on Angelicolide.

Structure

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


  Mrv0541 05061304432D          

 28 32  0  0  0  0            999 V2000
    2.7955    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    3.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0029317
     RDKit          3D
Angelicolide
 56 60  0  0  0  0  0  0  0  0999 V2000
    3.8212    1.5989    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    1.1918    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.5089    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.1459    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.5081    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.7767   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.9586   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    4.3752   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.2141   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.1631   -1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.0796   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -1.7532   -2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.4244   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -0.4448    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -0.2749    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.5917    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -2.6462    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -2.5851   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.2914    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.9293    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -2.3015    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -3.1802    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.4379   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -1.2260   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.0884   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -2.2580   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.5375   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -3.6498   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    0.7377    3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.9779    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.3778    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    1.7509    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.1128    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.9398    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    2.5815    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.4870   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.4709    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    2.9837    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    3.6340    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    2.2925   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    2.9159   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    4.4749   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    4.6035   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    5.1295   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    0.1532    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.4544    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -1.4682    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -1.8315    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -3.5069    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.4039   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -0.1856   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.8824   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.3599   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1196   -3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -4.4477   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -4.6134   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 19  4  1  0
 28 23  1  0
 14  9  1  0
 24 19  1  0
 18 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END


  Mrv0541 05061304432D          

 28 32  0  0  0  0            999 V2000
    2.7955    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    3.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029317

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3

> <INCHI_KEY>
LSDFCPDLBLFHAT-UHFFFAOYSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.54995494745921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.1875986439999995

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.67468160991836

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
108.84459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4'-dipropyl-6,6'',7,7''-tetrahydrodispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029317
     RDKit          3D
Angelicolide
 56 60  0  0  0  0  0  0  0  0999 V2000
    3.8212    1.5989    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    1.1918    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.5089    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.1459    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.5081    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.7767   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.9586   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    4.3752   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.2141   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.1631   -1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.0796   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -1.7532   -2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.4244   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -0.4448    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -0.2749    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.5917    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -2.6462    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -2.5851   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.2914    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.9293    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -2.3015    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -3.1802    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.4379   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -1.2260   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.0884   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -2.2580   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.5375   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -3.6498   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    0.7377    3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.9779    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.3778    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    1.7509    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.1128    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.9398    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    2.5815    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.4870   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.4709    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    2.9837    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    3.6340    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    2.2925   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    2.9159   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    4.4749   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    4.6035   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    5.1295   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    0.1532    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.4544    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -1.4682    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -1.8315    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -3.5069    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.4039   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -0.1856   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.8824   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.3599   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1196   -3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -4.4477   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -4.6134   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 19  4  1  0
 28 23  1  0
 14  9  1  0
 24 19  1  0
 18 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  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       5.218   7.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.662   7.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.601   7.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.520   6.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.655   2.467   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.809  -0.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.234   3.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.291  -0.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.705   5.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.057   6.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.583   1.362   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.704   0.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.740   4.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.666   0.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.089   1.737   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.080   1.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.219   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.561   2.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.426   4.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.915   5.084   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.811   0.879   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.221   2.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.129   3.276   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.618   3.573   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.754  -0.660   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.318   2.949   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.599   1.830   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.172   4.103   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9    3   19                                                       
CONECT   10    4   20                                                       
CONECT   11    5   15                                                       
CONECT   12    6   16                                                       
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15   11   17   21                                                  
CONECT   16   12   18   22                                                  
CONECT   17   13   15   23                                                  
CONECT   18   14   16   24                                                  
CONECT   19    9   20   23                                                  
CONECT   20   10   19   24                                                  
CONECT   21   15   25   27                                                  
CONECT   22   16   26   28                                                  
CONECT   23   17   19   24   27                                             
CONECT   24   18   20   23   28                                             
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   21   23                                                       
CONECT   28   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0029317
HETATM    1  C1  UNL     1       3.821   1.599   2.768  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.180   1.192   1.458  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.722   1.509   1.536  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.969   1.146   0.280  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.512   1.508   0.458  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.938   2.777  -0.147  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.787   2.959  -1.608  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.290   4.375  -1.933  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.828   0.214  -0.175  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.994   0.163  -1.583  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.641  -1.080  -1.782  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.659  -1.753  -2.842  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.286  -1.424  -0.511  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.026  -0.445   0.350  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.941  -0.275   1.477  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.195  -1.592   2.143  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.480  -2.646   1.173  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.061  -2.585  -0.067  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.505  -0.291   0.309  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.452  -0.929   1.539  1.00  0.00           O  
HETATM   21  C18 UNL     1       0.501  -2.302   1.282  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.203  -3.180   2.114  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.962  -2.438  -0.118  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.160  -1.226  -0.621  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.922  -1.088  -1.881  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.844  -2.258  -2.789  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.593  -3.537  -2.131  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.181  -3.650  -0.885  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.879   0.738   3.488  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.844   1.978   2.530  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.196   2.378   3.247  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.619   1.751   0.607  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.391   0.113   1.326  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.302   0.940   2.396  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.610   2.581   1.771  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.413   1.487  -0.652  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.792   1.471   1.558  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.020   2.984   0.114  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.399   3.634   0.363  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.446   2.293  -2.205  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.251   2.916  -1.945  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.526   4.475  -3.000  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.209   4.603  -1.363  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.532   5.129  -1.642  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.907   0.153   1.051  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.554   0.454   2.238  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.017  -1.468   2.896  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.252  -1.832   2.740  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.063  -3.507   1.509  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.302  -3.404  -0.740  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.545  -0.186  -2.426  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.987  -0.882  -1.603  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.799  -2.360  -3.374  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.049  -2.120  -3.570  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.755  -4.448  -2.698  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.006  -4.613  -0.432  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   19   36
CONECT    5    6    9   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8   42   43   44
CONECT    9   10   14   19
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   18   49
CONECT   18   50
CONECT   19   20   24
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25
CONECT   25   26   51   52
CONECT   26   27   53   54
CONECT   27   28   28   55
CONECT   28   56
END

HMDB0029317
     RDKit          3D
Angelicolide
 56 60  0  0  0  0  0  0  0  0999 V2000
    3.8212    1.5989    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    1.1918    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.5089    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.1459    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.5081    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.7767   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.9586   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    4.3752   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.2141   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    0.1631   -1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.0796   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -1.7532   -2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.4244   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -0.4448    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -0.2749    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.5917    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -2.6462    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -2.5851   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.2914    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.9293    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -2.3015    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -3.1802    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.4379   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -1.2260   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.0884   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -2.2580   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.5375   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -3.6498   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    0.7377    3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.9779    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.3778    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    1.7509    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.1128    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.9398    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    2.5815    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.4870   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.4709    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    2.9837    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    3.6340    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    2.2925   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    2.9159   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    4.4749   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    4.6035   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    5.1295   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    0.1532    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.4544    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -1.4682    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -1.8315    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -3.5069    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.4039   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -0.1856   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.8824   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.3599   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1196   -3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -4.4477   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -4.6134   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 19  4  1  0
 28 23  1  0
 14  9  1  0
 24 19  1  0
 18 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₄

Average Molecular Weight

380.4767

Monoisotopic Molecular Weight

380.198759384

IUPAC Name

3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione

Traditional Name

3',4'-dipropyl-6,6'',7,7''-tetrahydrodispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione

CAS Registry Number

90826-58-7

SMILES

CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2

InChI Identifier

InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3

InChI Key

LSDFCPDLBLFHAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
2-furanone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029317)
Cell membrane (HMDB: HMDB0029317)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029317)

Source

Endogenous

Endogenous (HMDB: HMDB0029317)

Plant

Plant (HMDB: HMDB0029317)

Exogenous

Food

Food (HMDB: HMDB0029317)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029317)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	157 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	15.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0051 g/L	ALOGPS
logP	5.33	ALOGPS
logP	5.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.84 m³·mol⁻¹	ChemAxon
Polarizability	42.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	188.946	31661259
DarkChem	[M-H]-	183.706	31661259
DeepCCS	[M-2H]-	229.137	30932474
DeepCCS	[M+Na]+	205.377	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	197.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.13 minutes	32390414
Predicted by Siyang on May 30, 2022	25.8081 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3847.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	710.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	288.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	414.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	586.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1240.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1157.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2314.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	724.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2134.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	918.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	621.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	661.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	706.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Angelicolide	CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2	4332.8	Standard polar	33892256
Angelicolide	CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2	3189.2	Standard non polar	33892256
Angelicolide	CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2	3005.6	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 - Angelicolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2932000000-bbec5f1cad418b2601f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angelicolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angelicolide 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 - Angelicolide 10V, Positive-QTOF	splash10-001i-1429000000-33e75f384cadc31ed293	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 20V, Positive-QTOF	splash10-0012-3961000000-915d3c1e479f3ffc754b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 40V, Positive-QTOF	splash10-0pc0-9500000000-8176405f05c88b0e2a8d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 10V, Negative-QTOF	splash10-004i-0009000000-62fa849bab0b356b9123	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 20V, Negative-QTOF	splash10-004r-0119000000-04b2fdc9162f3fb47ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 40V, Negative-QTOF	splash10-052p-1391000000-c25e76ab8fcba2404a17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 10V, Positive-QTOF	splash10-001i-0009000000-d5f93f857fbaa85ade15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 20V, Positive-QTOF	splash10-001i-0009000000-d288f18ad602e96bee18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 40V, Positive-QTOF	splash10-0a6r-3596000000-bd91e02b28d6dc32de44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 10V, Negative-QTOF	splash10-004i-0009000000-27af3493aa773bcf1b77	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 20V, Negative-QTOF	splash10-004l-0749000000-8744c3dc08e127f60e7e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angelicolide 40V, Negative-QTOF	splash10-004i-5339000000-46b7e3f2ab1923bd1fb0	2021-09-25	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

FDB000378

KNApSAcK ID

C00054166

Chemspider ID

432655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494308

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808321

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 Angelicolide (HMDB0029317)

MOL for HMDB0029317 (Angelicolide)

3D MOL for HMDB0029317 (Angelicolide)

3D SDF for HMDB0029317 (Angelicolide)

3D-SDF for HMDB0029317 (Angelicolide)

PDB for HMDB0029317 (Angelicolide)

3D PDB for HMDB0029317 (Angelicolide)

SMILES for HMDB0029317 (Angelicolide)

INCHI for HMDB0029317 (Angelicolide)

Structure for HMDB0029317 (Angelicolide)

3D Structure for HMDB0029317 (Angelicolide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra