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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:56:18 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034143

Secondary Accession Numbers

HMDB34143

Metabolite Identification

Common Name

Albanin B

Description

Albanin B belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. Albanin B has been detected, but not quantified in, fruits. This could make albanin b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Albanin B.

Structure

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


  Mrv0541 05061307362D          

 32 35  0  0  0  0            999 V2000
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    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
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 32 25  1  0  0  0  0
M  END

HMDB0034143
     RDKit          3D
Albanin B
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.1507   -2.5107    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -2.2259    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -3.1748   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -1.1274    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.7751   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.4786   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.7153   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.9867   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.2221    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    3.4915   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    4.5859   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    5.8676   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    4.3586   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    3.1037   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    2.9460   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.7415    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.2933    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.2058    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -1.3239    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.5711    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.7132   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -3.9687   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -1.5801   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.6307   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -2.7476   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -1.1801    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.0317    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    0.1557   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    0.0206    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -0.9741    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    1.2007    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    1.0713    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726   -1.5658    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -3.0999    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -3.1279    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241   -3.8280   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -3.8271   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -2.6473   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.4867    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.7272   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -0.0559   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.4477    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393    3.6638    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    6.2249   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    5.2126   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    3.7188   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -3.4229    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -4.3595   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -0.5758   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376   -0.1156   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.2080   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    1.0159    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -0.0546    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.7638    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.1697    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.9789    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  2  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 32 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 20 47  1  0
 22 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END


  Mrv0541 05061307362D          

 32 35  0  0  0  0            999 V2000
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    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
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034143

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(CO)O3)C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3

> <INCHI_KEY>
PUYSPXIEVCRSAN-UHFFFAOYSA-N

> <FORMULA>
C25H24O7

> <MOLECULAR_WEIGHT>
436.4539

> <EXACT_MASS>
436.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.428901516427686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.171098668333334

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.797644773428061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.04542437017185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0991195464974455

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
122.40969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-en-1-yl)pyrano[2,3-h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034143
     RDKit          3D
Albanin B
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.1507   -2.5107    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -2.2259    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -3.1748   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -1.1274    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.7751   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.4786   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.7153   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.9867   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.2221    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    3.4915   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    4.5859   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    5.8676   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    4.3586   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    3.1037   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    2.9460   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.7415    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.2933    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.2058    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -1.3239    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.5711    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.7132   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -3.9687   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -1.5801   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.6307   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -2.7476   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -1.1801    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.0317    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    0.1557   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    0.0206    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -0.9741    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    1.2007    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    1.0713    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726   -1.5658    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -3.0999    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -3.1279    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241   -3.8280   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -3.8271   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -2.6473   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.4867    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.7272   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -0.0559   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.4477    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393    3.6638    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    6.2249   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    5.2126   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    3.7188   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -3.4229    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -4.3595   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -0.5758   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376   -0.1156   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.2080   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    1.0159    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -0.0546    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.7638    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.1697    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.9789    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  2  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 32 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 20 47  1  0
 22 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 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      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.406   3.277   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.516   7.438   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4    6   13                                                       
CONECT    5    7   14                                                       
CONECT    6    4   17                                                       
CONECT    7    5   15                                                       
CONECT    8    9   16                                                       
CONECT    9    8   25                                                       
CONECT   10   14   18                                                       
CONECT   11   19   20                                                       
CONECT   12   25   26                                                       
CONECT   13    1    2    4                                                  
CONECT   14    5   10   27                                                  
CONECT   15    7   18   23                                                  
CONECT   16    8   20   24                                                  
CONECT   17    6   22   23                                                  
CONECT   18   10   15   28                                                  
CONECT   19   11   21   29                                                  
CONECT   20   11   16   32                                                  
CONECT   21   19   22   24                                                  
CONECT   22   17   21   30                                                  
CONECT   23   15   17   31                                                  
CONECT   24   16   21   31                                                  
CONECT   25    3    9   12   32                                             
CONECT   26   12                                                            
CONECT   27   14                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   22                                                            
CONECT   31   23   24                                                       
CONECT   32   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0034143
HETATM    1  C1  UNL     1      -5.151  -2.511   2.173  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.519  -2.226   0.864  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.747  -3.175  -0.250  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.789  -1.127   0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.125  -0.775  -0.550  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.700  -0.479  -0.349  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.111   0.715  -0.133  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.813   1.987  -0.125  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.127   2.222   0.090  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.670   3.492  -0.024  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.901   4.586  -0.363  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.414   5.868  -0.487  1.00  0.00           O  
HETATM   13  C12 UNL     1      -1.558   4.359  -0.585  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.033   3.104  -0.470  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.350   2.946  -0.717  1.00  0.00           O  
HETATM   16  O3  UNL     1       0.213   0.741   0.076  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.985  -0.293   0.088  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.360  -0.206   0.313  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.157  -1.324   0.322  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.639  -2.571   0.111  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.257  -2.713  -0.121  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.821  -3.969  -0.321  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.478  -1.580  -0.126  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.873  -1.631  -0.342  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.383  -2.748  -0.539  1.00  0.00           O  
HETATM   26  O6  UNL     1       4.512  -1.180   0.553  1.00  0.00           O  
HETATM   27  C21 UNL     1       5.193   0.032   0.670  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.037   0.156  -0.610  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.061   0.021   1.886  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.010  -0.974   1.881  1.00  0.00           O  
HETATM   31  C24 UNL     1       4.293   1.201   0.667  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.984   1.071   0.498  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.373  -1.566   2.710  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.091  -3.100   1.981  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.437  -3.128   2.777  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.624  -3.828  -0.016  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.874  -3.827  -0.438  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.951  -2.647  -1.231  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.693  -0.487   1.621  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.172  -1.727  -1.186  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.672  -0.056  -1.190  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.800   1.448   0.388  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.739   3.664   0.150  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.779   6.225  -1.365  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.946   5.213  -0.853  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.924   3.719  -0.957  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.279  -3.423   0.123  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.041  -4.360  -0.496  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.846  -0.576  -0.609  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.338  -0.116  -1.450  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.367   1.208  -0.743  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.598   1.016   1.965  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.481  -0.055   2.825  1.00  0.00           H  
HETATM   54  H22 UNL     1       7.754  -0.764   1.266  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.753   2.170   0.809  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.416   1.979   0.521  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7    7   24
CONECT    7    8   16
CONECT    8    9    9   14
CONECT    9   10   42
CONECT   10   11   11   43
CONECT   11   12   13
CONECT   12   44
CONECT   13   14   14   45
CONECT   14   15
CONECT   15   46
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   32
CONECT   19   20   20   26
CONECT   20   21   47
CONECT   21   22   23   23
CONECT   22   48
CONECT   23   24
CONECT   24   25   25
CONECT   26   27
CONECT   27   28   29   31
CONECT   28   49   50   51
CONECT   29   30   52   53
CONECT   30   54
CONECT   31   32   32   55
CONECT   32   56
END

HMDB0034143
     RDKit          3D
Albanin B
 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.1507   -2.5107    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -2.2259    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -3.1748   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -1.1274    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.7751   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.4786   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.7153   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.9867   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.2221    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    3.4915   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    4.5859   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    5.8676   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    4.3586   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    3.1037   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    2.9460   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.7415    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -0.2933    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.2058    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -1.3239    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.5711    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.7132   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -3.9687   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -1.5801   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.6307   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -2.7476   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -1.1801    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.0317    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    0.1557   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    0.0206    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -0.9741    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    1.2007    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    1.0713    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726   -1.5658    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -3.0999    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -3.1279    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241   -3.8280   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -3.8271   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -2.6473   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.4867    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.7272   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -0.0559   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.4477    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393    3.6638    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    6.2249   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    5.2126   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    3.7188   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -3.4229    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -4.3595   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -0.5758   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376   -0.1156   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.2080   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    1.0159    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -0.0546    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.7638    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.1697    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.9789    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  2  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 32 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 20 47  1  0
 22 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₇

Average Molecular Weight

436.4539

Monoisotopic Molecular Weight

436.152203122

IUPAC Name

2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

Traditional Name

2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-en-1-yl)pyrano[2,3-h]chromen-4-one

CAS Registry Number

73343-41-6

SMILES

CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(CO)O3)C1=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3

InChI Key

PUYSPXIEVCRSAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
Pyranoflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Pyranochromene
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034143)

Cellular substructure

Membrane (HMDB: HMDB0034143)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034143)

Source

Exogenous

Food

Food (HMDB: HMDB0034143)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034143)

Not Available

Nutrient (HMDB: HMDB0034143)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.55 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	0.0068 g/L	ALOGPS
logP	3.85	ALOGPS
logP	4.17	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.05	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.41 m³·mol⁻¹	ChemAxon
Polarizability	46.43 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]+	201.04	31661259
DarkChem	[M-H]-	201.134	31661259
DeepCCS	[M+H]+	206.214	30932474
DeepCCS	[M-H]-	203.819	30932474
DeepCCS	[M-2H]-	236.703	30932474
DeepCCS	[M+Na]+	212.127	30932474
AllCCS	[M+H]+	205.4	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.5	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	205.1	32859911
AllCCS	[M+HCOO]-	205.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Albanin B	CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(CO)O3)C1=O)C1=C(O)C=C(O)C=C1	5325.2	Standard polar	33892256
Albanin B	CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(CO)O3)C1=O)C1=C(O)C=C(O)C=C1	3673.8	Standard non polar	33892256
Albanin B	CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(CO)O3)C1=O)C1=C(O)C=C(O)C=C1	4024.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Albanin B,1TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C)=C2C1=O	3709.9	Semi standard non polar	33892256
Albanin B,1TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O)=C2C1=O	3769.1	Semi standard non polar	33892256
Albanin B,1TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O)=C2C1=O	3678.8	Semi standard non polar	33892256
Albanin B,1TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C3C=CC(C)(CO)OC3=CC(O)=C2C1=O	3705.1	Semi standard non polar	33892256
Albanin B,2TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C)=C2C1=O	3590.1	Semi standard non polar	33892256
Albanin B,2TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C)=C2C1=O	3564.2	Semi standard non polar	33892256
Albanin B,2TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3668.8	Semi standard non polar	33892256
Albanin B,2TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O)=C2C1=O	3648.0	Semi standard non polar	33892256
Albanin B,2TMS,isomer #5	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O)=C2C1=O	3628.7	Semi standard non polar	33892256
Albanin B,2TMS,isomer #6	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O)=C2C1=O	3570.7	Semi standard non polar	33892256
Albanin B,3TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C)=C2C1=O	3540.2	Semi standard non polar	33892256
Albanin B,3TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3573.1	Semi standard non polar	33892256
Albanin B,3TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3542.5	Semi standard non polar	33892256
Albanin B,3TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O)=C2C1=O	3553.3	Semi standard non polar	33892256
Albanin B,4TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C)OC3=CC(O[Si](C)(C)C)=C2C1=O	3539.7	Semi standard non polar	33892256
Albanin B,1TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3947.8	Semi standard non polar	33892256
Albanin B,1TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O)=C2C1=O	4016.1	Semi standard non polar	33892256
Albanin B,1TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O)=C2C1=O	3913.1	Semi standard non polar	33892256
Albanin B,1TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C3C=CC(C)(CO)OC3=CC(O)=C2C1=O	3946.2	Semi standard non polar	33892256
Albanin B,2TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4061.0	Semi standard non polar	33892256
Albanin B,2TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4012.6	Semi standard non polar	33892256
Albanin B,2TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4115.7	Semi standard non polar	33892256
Albanin B,2TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O)=C2C1=O	4116.9	Semi standard non polar	33892256
Albanin B,2TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O)=C2C1=O	4082.9	Semi standard non polar	33892256
Albanin B,2TBDMS,isomer #6	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O)=C2C1=O	4032.8	Semi standard non polar	33892256
Albanin B,3TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4167.1	Semi standard non polar	33892256
Albanin B,3TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4190.3	Semi standard non polar	33892256
Albanin B,3TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4144.5	Semi standard non polar	33892256
Albanin B,3TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O)=C2C1=O	4173.6	Semi standard non polar	33892256
Albanin B,4TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C3C=CC(C)(CO[Si](C)(C)C(C)(C)C)OC3=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4326.7	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 - Albanin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3222900000-1eebe3f88f04508ba1e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin B GC-MS (3 TMS) - 70eV, Positive	splash10-000i-1000019000-c224c1d3323defd97ec0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albanin B 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 - Albanin B 10V, Positive-QTOF	splash10-000i-1005900000-87b81c1a6f0f80ed6d79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 20V, Positive-QTOF	splash10-014i-2009300000-35382c05262bb295107e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 40V, Positive-QTOF	splash10-066s-2295000000-16dc8c6cc1282c79514c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 10V, Negative-QTOF	splash10-000i-0000900000-e4e035e97fc45f560554	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 20V, Negative-QTOF	splash10-000i-0003900000-26a1a77b6b334c30fc11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 40V, Negative-QTOF	splash10-0a4i-0629000000-bb95b89d00bb588717fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 10V, Positive-QTOF	splash10-000i-0000900000-254037e1a9b2771bb228	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 20V, Positive-QTOF	splash10-000i-0000900000-254037e1a9b2771bb228	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 40V, Positive-QTOF	splash10-000i-0090400000-471f730aff5b60cbf680	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 10V, Negative-QTOF	splash10-000i-0000900000-4d20ffee5876aaf4048d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 20V, Negative-QTOF	splash10-000i-0000900000-4d20ffee5876aaf4048d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albanin B 40V, Negative-QTOF	splash10-0016-0190100000-b6f5ae6af7a3f2125cfa	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

FDB012418

KNApSAcK ID

C00055049

Chemspider ID

35013703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751530

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840771

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 Albanin B (HMDB0034143)

MOL for HMDB0034143 (Albanin B)

3D MOL for HMDB0034143 (Albanin B)

3D SDF for HMDB0034143 (Albanin B)

3D-SDF for HMDB0034143 (Albanin B)

PDB for HMDB0034143 (Albanin B)

3D PDB for HMDB0034143 (Albanin B)

SMILES for HMDB0034143 (Albanin B)

INCHI for HMDB0034143 (Albanin B)

Structure for HMDB0034143 (Albanin B)

3D Structure for HMDB0034143 (Albanin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra