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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:44 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034709

Secondary Accession Numbers

HMDB34709

Metabolite Identification

Common Name

BL IV

Description

BL IV belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. BL IV has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make BL IV a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on BL IV.

Structure

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


  Mrv0541 05061308012D          

 34 37  0  0  0  0            999 V2000
   -0.6867   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 10  2  0  0  0  0
 26 11  2  0  0  0  0
 27 12  2  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 10  1  0  0  0  0
 31 21  1  0  0  0  0
 32 11  1  0  0  0  0
 32 22  1  0  0  0  0
 33 12  1  0  0  0  0
 33 23  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END

HMDB0034709
     RDKit          3D
BL IV
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.5090    3.6760    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    2.4522    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.7806    2.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.9716    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    0.8353    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.3856    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -0.5676   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.0498   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -0.2116   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -0.8898   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491   -1.0548   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -1.4072    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.2424    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.4964   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -2.7090   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -3.1326   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -4.4653   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -2.4134   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.4002   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -2.2454   -0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -1.6603    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.1272   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.2298    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -1.7456    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.1062    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    0.9692    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.5590    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.3147    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -0.1469    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9563    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    2.1848    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    3.0945   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    4.4145   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.7104   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    4.4021    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    4.1998    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    3.4942    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.4797   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    0.1967   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526   -1.8470   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -1.9491    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.6548    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -4.3795   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -4.7875   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -5.1803   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -3.1809   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -1.2185    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259    0.7126    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.5897    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.6397   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    4.4343    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    5.2340   -0.0215 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30  5  1  0
 13  7  1  0
 29 19  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 33 50  1  0
 33 51  1  0
 33 52  1  0
M  END


  Mrv0541 05061308012D          

 34 37  0  0  0  0            999 V2000
   -0.6867   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 10  2  0  0  0  0
 26 11  2  0  0  0  0
 27 12  2  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 10  1  0  0  0  0
 31 21  1  0  0  0  0
 32 11  1  0  0  0  0
 32 22  1  0  0  0  0
 33 12  1  0  0  0  0
 33 23  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034709

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C2OC3=C(C=C(O)C(O)=C3)C2=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18O10/c1-10(25)31-21-19(13-4-6-14(28)7-5-13)22(32-11(2)26)24-20(23(21)33-12(3)27)15-8-16(29)17(30)9-18(15)34-24/h4-9,28-30H,1-3H3

> <INCHI_KEY>
DTOIFOOSMQSUBD-UHFFFAOYSA-N

> <FORMULA>
C24H18O10

> <MOLECULAR_WEIGHT>
466.3937

> <EXACT_MASS>
466.089996796

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01780899620029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-3-yl acetate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
2.7095594169999995

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.45225161233461

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.463213117791172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7068432074698427

> <JCHEM_POLAR_SURFACE_AREA>
152.73000000000002

> <JCHEM_REFRACTIVITY>
115.70289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034709
     RDKit          3D
BL IV
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.5090    3.6760    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    2.4522    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.7806    2.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.9716    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    0.8353    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.3856    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -0.5676   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.0498   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -0.2116   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -0.8898   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491   -1.0548   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -1.4072    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.2424    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.4964   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -2.7090   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -3.1326   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -4.4653   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -2.4134   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.4002   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -2.2454   -0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -1.6603    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.1272   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.2298    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -1.7456    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.1062    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    0.9692    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.5590    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.3147    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -0.1469    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9563    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    2.1848    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    3.0945   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    4.4145   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.7104   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    4.4021    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    4.1998    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    3.4942    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.4797   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    0.1967   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526   -1.8470   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -1.9491    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.6548    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -4.3795   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -4.7875   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -5.1803   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -3.1809   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -1.2185    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259    0.7126    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.5897    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.6397   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    4.4343    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    5.2340   -0.0215 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30  5  1  0
 13  7  1  0
 29 19  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 33 50  1  0
 33 51  1  0
 33 52  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      -1.282  -4.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.919   4.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.822  -1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.155   2.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.709   0.266   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.661   3.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.216   0.586   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.251  -2.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.792  -2.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.679   1.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.692   2.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.255  -3.304   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.937   6.308   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.268  -3.944   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.198   2.371   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.947  -1.519   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.727  -1.519   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   15   16                                                       
CONECT    9   17   18                                                       
CONECT   10    1   25   31                                                  
CONECT   11    2   26   32                                                  
CONECT   12    3   27   33                                                  
CONECT   13    4    5   19                                                  
CONECT   14    6    7   28                                                  
CONECT   15    8   18   20                                                  
CONECT   16    8   17   29                                                  
CONECT   17    9   16   30                                                  
CONECT   18    9   15   34                                                  
CONECT   19   13   21   22                                                  
CONECT   20   15   23   24                                                  
CONECT   21   19   23   31                                                  
CONECT   22   19   24   32                                                  
CONECT   23   20   21   33                                                  
CONECT   24   20   22   34                                                  
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   10   21                                                       
CONECT   32   11   22                                                       
CONECT   33   12   23                                                       
CONECT   34   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0034709
HETATM    1  C1  UNL     1      -2.509   3.676   1.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.686   2.452   1.786  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.268   1.781   2.782  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.325   1.972   0.542  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.560   0.835   0.346  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.138  -0.386   0.072  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.582  -0.568  -0.042  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.257  -0.050  -1.155  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.621  -0.212  -1.316  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.372  -0.890  -0.386  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.749  -1.055  -0.548  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.729  -1.407   0.718  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.345  -1.242   0.880  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.326  -1.496  -0.116  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.936  -2.709  -0.386  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.192  -3.133  -1.676  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.863  -4.465  -1.834  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.867  -2.413  -2.660  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.047  -1.400  -0.034  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.038  -2.245  -0.160  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.186  -1.660   0.011  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.480  -2.127  -0.028  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.521  -1.230   0.202  1.00  0.00           C  
HETATM   24  O7  UNL     1       6.802  -1.746   0.154  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.304   0.106   0.465  1.00  0.00           C  
HETATM   26  O8  UNL     1       6.367   0.969   0.689  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.994   0.559   0.499  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.972  -0.315   0.275  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.582  -0.147   0.245  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.817   0.956   0.433  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.420   2.185   0.709  1.00  0.00           O  
HETATM   32  C23 UNL     1       1.632   3.094  -0.346  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.260   4.414  -0.161  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.247   2.710  -1.492  1.00  0.00           O  
HETATM   35  H1  UNL     1      -2.234   4.402   1.141  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.272   4.200   2.932  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.586   3.494   1.858  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.651   0.480  -1.871  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.142   0.197  -2.190  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.153  -1.847  -1.035  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.284  -1.949   1.477  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.843  -1.655   1.754  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.853  -4.379  -1.381  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.873  -4.788  -2.885  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.292  -5.180  -1.202  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.705  -3.181  -0.233  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.644  -1.219   0.298  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.326   0.713   0.674  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.806   1.590   0.706  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.820   4.640  -1.104  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.025   4.434   0.650  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.514   5.234  -0.022  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   30
CONECT    6    7   14
CONECT    7    8    8   13
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   12
CONECT   11   40
CONECT   12   13   13   41
CONECT   13   42
CONECT   14   15   19   19
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   43   44   45
CONECT   19   20   29
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   46
CONECT   23   24   25   25
CONECT   24   47
CONECT   25   26   27
CONECT   26   48
CONECT   27   28   28   49
CONECT   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   50   51   52
END

HMDB0034709
     RDKit          3D
BL IV
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.5090    3.6760    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    2.4522    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.7806    2.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.9716    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    0.8353    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.3856    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -0.5676   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.0498   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -0.2116   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -0.8898   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491   -1.0548   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -1.4072    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.2424    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.4964   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -2.7090   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -3.1326   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -4.4653   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -2.4134   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.4002   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -2.2454   -0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -1.6603    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.1272   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.2298    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -1.7456    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.1062    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    0.9692    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.5590    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.3147    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -0.1469    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9563    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    2.1848    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    3.0945   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    4.4145   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.7104   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    4.4021    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    4.1998    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    3.4942    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.4797   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    0.1967   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526   -1.8470   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -1.9491    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.6548    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -4.3795   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -4.7875   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -5.1803   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -3.1809   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -1.2185    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259    0.7126    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.5897    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.6397   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    4.4343    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    5.2340   -0.0215 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30  5  1  0
 13  7  1  0
 29 19  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 33 50  1  0
 33 51  1  0
 33 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cibacron blue	HMDB
Cibacron blue 3ga	HMDB
Cibacron blue F 3ga	HMDB
Reactive blue 2	HMDB
3,4-Bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-6-yl acetic acid	Generator

Chemical Formula

C₂₄H₁₈O₁₀

Average Molecular Weight

466.3937

Monoisotopic Molecular Weight

466.089996796

IUPAC Name

4,6-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-3-yl acetate

Traditional Name

4,6-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-3-yl acetate

CAS Registry Number

112209-53-7

SMILES

CC(=O)OC1=C2OC3=C(C=C(O)C(O)=C3)C2=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C24H18O10/c1-10(25)31-21-19(13-4-6-14(28)7-5-13)22(32-11(2)26)24-20(23(21)33-12(3)27)15-8-16(29)17(30)9-18(15)34-24/h4-9,28-30H,1-3H3

InChI Key

DTOIFOOSMQSUBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Substituents

Phenylbenzofuran
Dibenzofuran
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034709)

Cellular substructure

Membrane (HMDB: HMDB0034709)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034709)

Source

Exogenous

Food

Food (HMDB: HMDB0034709)

Plant (HMDB: HMDB0034709)

Not Available

Nutrient (HMDB: HMDB0034709)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	242 - 245 °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	0.085 g/L	ALOGPS
logP	3.96	ALOGPS
logP	2.71	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.7 m³·mol⁻¹	ChemAxon
Polarizability	46.02 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.058	31661259
DarkChem	[M-H]-	201.912	31661259
DeepCCS	[M+H]+	198.357	30932474
DeepCCS	[M-H]-	195.962	30932474
DeepCCS	[M-2H]-	228.845	30932474
DeepCCS	[M+Na]+	204.27	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	205.2	32859911
AllCCS	[M+NH4]+	209.9	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	207.5	32859911
AllCCS	[M+HCOO]-	207.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BL IV	CC(=O)OC1=C2OC3=C(C=C(O)C(O)=C3)C2=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1	5385.8	Standard polar	33892256
BL IV	CC(=O)OC1=C2OC3=C(C=C(O)C(O)=C3)C2=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1	3637.7	Standard non polar	33892256
BL IV	CC(=O)OC1=C2OC3=C(C=C(O)C(O)=C3)C2=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1	3872.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
BL IV,1TMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C2OC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3716.1	Semi standard non polar	33892256
BL IV,1TMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3710.1	Semi standard non polar	33892256
BL IV,1TMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3684.9	Semi standard non polar	33892256
BL IV,2TMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3793.4	Semi standard non polar	33892256
BL IV,2TMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3677.6	Semi standard non polar	33892256
BL IV,2TMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3784.4	Semi standard non polar	33892256
BL IV,3TMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3777.5	Semi standard non polar	33892256
BL IV,1TBDMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	3935.8	Semi standard non polar	33892256
BL IV,1TBDMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3927.1	Semi standard non polar	33892256
BL IV,1TBDMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3881.7	Semi standard non polar	33892256
BL IV,2TBDMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4162.2	Semi standard non polar	33892256
BL IV,2TBDMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4023.4	Semi standard non polar	33892256
BL IV,2TBDMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1OC(C)=O	4173.2	Semi standard non polar	33892256
BL IV,3TBDMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(OC(C)=O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4292.2	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 - BL IV GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3009700000-5ca5ab890ffa7e5f8b3c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BL IV GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2000029000-9c72e0defb05b22362d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BL IV 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 - BL IV 10V, Positive-QTOF	splash10-0690-0002900000-500061fcdf1492f3c985	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 20V, Positive-QTOF	splash10-0arr-0007900000-5f6af351206d97f184ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 40V, Positive-QTOF	splash10-014i-1009200000-a9c0129eaa17ca1c95f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 10V, Negative-QTOF	splash10-00xr-1000900000-bc6c4905f88e2235dcb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 20V, Negative-QTOF	splash10-074i-3005900000-db14893628bde41dcc66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 40V, Negative-QTOF	splash10-0a6r-9008200000-2d9d303a5638d5cc00c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 10V, Negative-QTOF	splash10-014i-0000900000-54d30a3a87379185fc80	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 20V, Negative-QTOF	splash10-0100-0008900000-e2f4b2ca9bcfba3ed73b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 40V, Negative-QTOF	splash10-03fr-0009000000-1ab8f62514ef3b8ba2f4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 10V, Positive-QTOF	splash10-003r-0009400000-ab75d0b64cde7351a320	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 20V, Positive-QTOF	splash10-001i-0009300000-abf1e1dee1d4b07866d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL IV 40V, Positive-QTOF	splash10-03e9-0009200000-b91da9ce65ebd10d91e6	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

FDB013244

KNApSAcK ID

C00054654

Chemspider ID

8519912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

628742

PDB ID

Not Available

ChEBI ID

168773

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 BL IV (HMDB0034709)

MOL for HMDB0034709 (BL IV)

3D MOL for HMDB0034709 (BL IV)

3D SDF for HMDB0034709 (BL IV)

3D-SDF for HMDB0034709 (BL IV)

PDB for HMDB0034709 (BL IV)

3D PDB for HMDB0034709 (BL IV)

SMILES for HMDB0034709 (BL IV)

INCHI for HMDB0034709 (BL IV)

Structure for HMDB0034709 (BL IV)

3D Structure for HMDB0034709 (BL IV)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra