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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:13 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040514

Secondary Accession Numbers

HMDB40514

Metabolite Identification

Common Name

2,3-Dehydrosilychristin

Description

2,3-Dehydrosilychristin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review a significant number of articles have been published on 2,3-Dehydrosilychristin.

Structure

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

  Mrv0541 05061311542D          

 35 39  0  0  0  0            999 V2000
   -3.9284    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0040514
     RDKit          3D
2,3-Dehydrosilychristin
 55 59  0  0  0  0  0  0  0  0999 V2000
   -7.1547    1.9331   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    0.9936    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.0921    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    0.0932   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.7921    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.7794   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.5850   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.6150   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.6394   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.8258   -1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.4275   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.2353   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.1237    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    1.1729   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    1.2671   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    2.3990   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867    2.4270   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    3.5729   -0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    1.3583    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    0.2422    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   -0.8392    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575    0.1877    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.9394    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.9430    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.9481    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.0646    1.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.7366    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.5752    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.4731    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -2.8525   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.7514   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.7002    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -1.7173    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -0.8231    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141   -0.8380    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817    2.4232   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9644    2.6474   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184    1.4016   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    0.8044   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.2221   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    3.5435   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    2.2557   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    3.2327   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    4.3670   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    1.4777    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9544   -0.8436    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.8757    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.6736    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.5228    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -3.4296   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3184    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -3.6120   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -2.4328    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -2.4371    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -0.2032    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 25 13  2  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

  Mrv0541 05061311542D          

 35 39  0  0  0  0            999 V2000
   -3.9284    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040514

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H20O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,23,26-30,32H,9H2,1H3

> <INCHI_KEY>
SFNRHEPTJDJBPD-UHFFFAOYSA-N

> <FORMULA>
C25H20O10

> <MOLECULAR_WEIGHT>
480.4203

> <EXACT_MASS>
480.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.89022405413394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.634936563

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.67282674159206

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.44370787017176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7217972222031097

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
123.68249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040514
     RDKit          3D
2,3-Dehydrosilychristin
 55 59  0  0  0  0  0  0  0  0999 V2000
   -7.1547    1.9331   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    0.9936    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.0921    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    0.0932   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.7921    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.7794   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.5850   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.6150   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.6394   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.8258   -1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.4275   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.2353   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.1237    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    1.1729   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    1.2671   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    2.3990   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867    2.4270   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    3.5729   -0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    1.3583    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    0.2422    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   -0.8392    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575    0.1877    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.9394    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.9430    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.9481    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.0646    1.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.7366    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.5752    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.4731    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -2.8525   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.7514   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.7002    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -1.7173    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -0.8231    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141   -0.8380    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817    2.4232   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9644    2.6474   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184    1.4016   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    0.8044   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.2221   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    3.5435   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    2.2557   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    3.2327   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    4.3670   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    1.4777    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9544   -0.8436    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.8757    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.6736    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.5228    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -3.4296   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3184    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -3.6120   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -2.4328    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -2.4371    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -0.2032    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 25 13  2  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.333   4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   8.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   8.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.483   6.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   4.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713   7.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   6.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793   7.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   6.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.173   7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.250   4.432   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.333   7.463   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.532   4.383   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.530  10.543   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.531   8.233   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.793   4.795   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.268   8.709   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2    3   10                                                       
CONECT    3    2   15                                                       
CONECT    4   11   13                                                       
CONECT    5   11   17                                                       
CONECT    6   10   18                                                       
CONECT    7   12   16                                                       
CONECT    8   12   19                                                       
CONECT    9   14   26                                                       
CONECT   10    2    6   23                                                  
CONECT   11    4    5   24                                                  
CONECT   12    7    8   27                                                  
CONECT   13    4   14   25                                                  
CONECT   14    9   13   23                                                  
CONECT   15    3   18   28                                                  
CONECT   16    7   20   29                                                  
CONECT   17    5   25   30                                                  
CONECT   18    6   15   33                                                  
CONECT   19    8   20   34                                                  
CONECT   20   16   19   21                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   24   32                                                  
CONECT   23   10   14   35                                                  
CONECT   24   11   22   34                                                  
CONECT   25   13   17   35                                                  
CONECT   26    9                                                            
CONECT   27   12                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33    1   18                                                       
CONECT   34   19   24                                                       
CONECT   35   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0040514
HETATM    1  C1  UNL     1      -7.155   1.933  -0.778  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.417   0.994   0.248  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.418   0.092   0.588  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.192   0.093  -0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.181  -0.792   0.272  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.868  -0.779  -0.419  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.428   0.585  -0.550  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.055   0.615  -0.444  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.183   1.639  -0.785  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.671   2.826  -1.308  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.159   1.427  -0.584  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.674   0.235  -0.056  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.120   0.124   0.113  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.849   1.173  -0.250  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.140   1.267  -0.178  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.822   2.399  -0.578  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.187   2.427  -0.473  1.00  0.00           C  
HETATM   18  O5  UNL     1       7.890   3.573  -0.877  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.919   1.358   0.024  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.236   0.242   0.418  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.956  -0.839   0.918  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.857   0.188   0.322  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.181  -0.939   0.721  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.781  -1.943   1.180  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.789  -0.948   0.605  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.123  -2.065   1.001  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.775  -0.737   0.261  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.610  -0.575   0.077  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.777  -1.473   0.342  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.535  -2.852  -0.232  1.00  0.00           C  
HETATM   31  O9  UNL     1      -1.151  -2.751  -1.586  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.446  -1.700   1.270  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.683  -1.717   1.925  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.674  -0.823   1.588  1.00  0.00           C  
HETATM   35  O10 UNL     1      -7.914  -0.838   2.241  1.00  0.00           O  
HETATM   36  H1  UNL     1      -6.182   2.423  -0.566  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.964   2.647  -0.923  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.018   1.402  -1.763  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.970   0.804  -0.835  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.930  -1.222  -1.432  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.001   3.544  -1.542  1.00  0.00           H  
HETATM   42  H7  UNL     1       1.814   2.256  -0.864  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.274   3.233  -0.964  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.399   4.367  -1.242  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.989   1.478   0.067  1.00  0.00           H  
HETATM   46  H11 UNL     1       8.954  -0.844   1.006  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.584  -2.876   1.370  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.085  -1.674   0.668  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.920  -1.523   1.422  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.473  -3.430  -0.195  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.724  -3.318   0.336  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.761  -3.612  -1.878  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.722  -2.433   1.590  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.886  -2.437   2.712  1.00  0.00           H  
HETATM   55  H20 UNL     1      -8.650  -0.203   2.019  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   32   32
CONECT    6    7   29   40
CONECT    7    8
CONECT    8    9    9   28
CONECT    9   10   11
CONECT   10   41
CONECT   11   12   12   42
CONECT   12   13   27
CONECT   13   14   25   25
CONECT   14   15
CONECT   15   16   16   22
CONECT   16   17   43
CONECT   17   18   19   19
CONECT   18   44
CONECT   19   20   45
CONECT   20   21   22   22
CONECT   21   46
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   47
CONECT   27   28   28   48
CONECT   28   29
CONECT   29   30   49
CONECT   30   31   50   51
CONECT   31   52
CONECT   32   33   53
CONECT   33   34   34   54
CONECT   34   35
CONECT   35   55
END

HMDB0040514
     RDKit          3D
2,3-Dehydrosilychristin
 55 59  0  0  0  0  0  0  0  0999 V2000
   -7.1547    1.9331   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    0.9936    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.0921    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    0.0932   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.7921    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.7794   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.5850   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.6150   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.6394   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.8258   -1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.4275   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.2353   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.1237    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    1.1729   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    1.2671   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    2.3990   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867    2.4270   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    3.5729   -0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    1.3583    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    0.2422    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560   -0.8392    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575    0.1877    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.9394    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -1.9430    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.9481    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.0646    1.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.7366    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.5752    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.4731    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -2.8525   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.7514   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.7002    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -1.7173    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -0.8231    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141   -0.8380    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817    2.4232   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9644    2.6474   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184    1.4016   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    0.8044   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.2221   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    3.5435   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    2.2557   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    3.2327   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    4.3670   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    1.4777    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9544   -0.8436    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.8757    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.6736    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.5228    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -3.4296   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3184    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -3.6120   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -2.4328    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -2.4371    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -0.2032    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 25 13  2  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₀O₁₀

Average Molecular Weight

480.4203

Monoisotopic Molecular Weight

480.10564686

IUPAC Name

3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-4H-chromen-4-one

Traditional Name

3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one

CAS Registry Number

57499-41-9

SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C1CO

InChI Identifier

InChI=1S/C25H20O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,23,26-30,32H,9H2,1H3

InChI Key

SFNRHEPTJDJBPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Flavonolignan
Furanoflavone
Furanoflavonoid or dihydroflavonoid
3-hydroxyflavone
Neolignan skeleton
3'-hydroxyflavonoid
Hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
Chromone
1-benzopyran
Benzopyran
Methoxyphenol
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040514)
Cell membrane (HMDB: HMDB0040514)

Source

Exogenous

Exogenous (HMDB: HMDB0040514)

Food

Food (HMDB: HMDB0040514)

Endogenous

Plant

Plant (HMDB: HMDB0040514)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040514)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	254 - 256 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	46.54 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	0.022 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.63	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.68 m³·mol⁻¹	ChemAxon
Polarizability	47.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	207.834	30932474
DeepCCS	[M-H]-	205.439	30932474
DeepCCS	[M-2H]-	238.323	30932474
DeepCCS	[M+Na]+	213.747	30932474
AllCCS	[M+H]+	215.1	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	217.4	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	211.7	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dehydrosilychristin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C1CO	6135.5	Standard polar	33892256
2,3-Dehydrosilychristin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C1CO	3893.4	Standard non polar	33892256
2,3-Dehydrosilychristin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C1CO	4818.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dehydrosilychristin,1TMS,isomer #1	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4765.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4759.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4737.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4791.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4851.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4770.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4601.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4609.5	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #11	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4584.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #12	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4537.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #13	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4700.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #14	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4584.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #15	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4620.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #2	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4659.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4619.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4549.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4591.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4636.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4604.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4537.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4586.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4473.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4404.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4508.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4418.5	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4413.5	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4397.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #15	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4386.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #16	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4374.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #17	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4530.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #18	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4400.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #19	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4380.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4444.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #20	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4503.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4426.5	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4444.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4545.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4451.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #7	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4448.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4426.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4416.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4410.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4279.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4393.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4345.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4253.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4239.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #15	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4369.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4347.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4323.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4321.5	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4289.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4286.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #7	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4449.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4411.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,4TMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4311.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,5TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4311.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,5TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4286.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,5TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4206.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,5TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4187.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,5TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4306.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,5TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4248.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TBDMS,isomer #1	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5023.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	5020.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	5017.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	5035.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	5075.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,1TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5034.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5123.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	5113.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #11	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	5098.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #12	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5075.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #13	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	5182.5	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #14	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5107.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #15	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5147.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #2	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5162.5	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5122.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5099.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5120.9	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	5147.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	5101.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	5074.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,2TBDMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5102.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5237.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5128.2	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	5244.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	5146.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5192.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	5129.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #15	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5160.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #16	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5087.3	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #17	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	5235.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #18	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5149.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #19	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5136.1	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5203.8	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #20	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5271.0	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5160.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5188.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5287.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5190.7	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #7	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5225.6	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5171.4	Semi standard non polar	33892256
2,3-Dehydrosilychristin,3TBDMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5192.4	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 - 2,3-Dehydrosilychristin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-0200900000-e3c15b867c1d1e443b75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dehydrosilychristin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-0000009000-bc8bdf58f1149978c6d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dehydrosilychristin 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 - 2,3-Dehydrosilychristin 10V, Positive-QTOF	splash10-03e9-0000900000-e42a2ecb34979416922b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 20V, Positive-QTOF	splash10-0il0-0011900000-ecbec9531d008e1e2933	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 40V, Positive-QTOF	splash10-0umr-1912100000-fde35e47130c6de7bfaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 10V, Negative-QTOF	splash10-004i-0000900000-d07f004507b204e10230	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 20V, Negative-QTOF	splash10-01u1-0000900000-da062c057299c7e991e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 40V, Negative-QTOF	splash10-0a6r-1901800000-d9d8af9a112a8ee42ed0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 10V, Positive-QTOF	splash10-001i-0000900000-3724d7f1c090543b5c7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 20V, Positive-QTOF	splash10-001i-0000900000-7648dfdbd77b09aa5190	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 40V, Positive-QTOF	splash10-0udi-1900300000-b37fb51baa9b00db34b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 10V, Negative-QTOF	splash10-004i-0000900000-f2c2d8b84dce71fc9486	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 20V, Negative-QTOF	splash10-004i-0510900000-b259801a45fdff47e8d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dehydrosilychristin 40V, Negative-QTOF	splash10-0l2r-2951400000-03780ba4d6c2bdbe2221	2021-09-22	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

FDB020280

KNApSAcK ID

C00055444

Chemspider ID

35014952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884041

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 2,3-Dehydrosilychristin (HMDB0040514)

MOL for HMDB0040514 (2,3-Dehydrosilychristin)

3D MOL for HMDB0040514 (2,3-Dehydrosilychristin)

3D SDF for HMDB0040514 (2,3-Dehydrosilychristin)

3D-SDF for HMDB0040514 (2,3-Dehydrosilychristin)

PDB for HMDB0040514 (2,3-Dehydrosilychristin)

3D PDB for HMDB0040514 (2,3-Dehydrosilychristin)

SMILES for HMDB0040514 (2,3-Dehydrosilychristin)

INCHI for HMDB0040514 (2,3-Dehydrosilychristin)

Structure for HMDB0040514 (2,3-Dehydrosilychristin)

3D Structure for HMDB0040514 (2,3-Dehydrosilychristin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra