Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:49 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030106

Secondary Accession Numbers

HMDB30106

Metabolite Identification

Common Name

Neosilyhermin A

Description

Neosilyhermin A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Neosilyhermin A has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, green vegetables, and robusta coffees (Coffea canephora). This could make neosilyhermin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Neosilyhermin A.

Structure

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


  Mrv0541 05061309462D          

 34 38  0  0  0  0            999 V2000
   -6.0718   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.5396    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
   -0.7878   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -0.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21  8  2  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 10  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 18  2  0  0  0  0
 32  1  1  0  0  0  0
 32 20  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0030106
     RDKit          3D
Neosilyhermin A
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.7738   -3.1531   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.3573   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -1.3518    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.9918    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.0242    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.4053    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.8322    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.1283    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    3.1089    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.0383    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.1492    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.1981   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.2214   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.2023   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.4949   -2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -0.1803   -2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.1520   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.8730   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -1.0802   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -0.6682   -1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -1.7596    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -2.2110    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.8756    2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.9755    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.3178   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.0438   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    1.2182   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.3001   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    1.0289   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.3715   -0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.6976    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.3497    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -0.6589    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.9839    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031   -3.4154   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -2.6947   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -4.1477   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -1.5481   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.1363    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    4.7816    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    3.9359    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.2455   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.1038   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.5611   -3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.0339   -4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178   -0.1723   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.9313    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -3.0343    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.3310    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.7056   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.9955   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    0.5839   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    2.8080   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    1.4873    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    0.9268    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476   -0.4821    2.3058 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  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 28  6  1  0
 27  8  1  0
 26 14  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061309462D          

 34 38  0  0  0  0            999 V2000
   -6.0718   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.5396    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
   -0.7878   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -0.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21  8  2  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 10  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 18  2  0  0  0  0
 32  1  1  0  0  0  0
 32 20  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030106

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3

> <INCHI_KEY>
ODFCTVKAFKIYJI-UHFFFAOYSA-N

> <FORMULA>
C25H22O9

> <MOLECULAR_WEIGHT>
466.4368

> <EXACT_MASS>
466.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.087307231418606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.0101798276666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.553361863822639

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.91241326668599

> <JCHEM_PKA_STRONGEST_BASIC>
-2.724505290567195

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
120.09099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030106
     RDKit          3D
Neosilyhermin A
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.7738   -3.1531   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.3573   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -1.3518    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.9918    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.0242    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.4053    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.8322    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.1283    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    3.1089    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.0383    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.1492    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.1981   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.2214   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.2023   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.4949   -2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -0.1803   -2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.1520   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.8730   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -1.0802   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -0.6682   -1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -1.7596    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -2.2110    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.8756    2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.9755    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.3178   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.0438   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    1.2182   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.3001   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    1.0289   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.3715   -0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.6976    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.3497    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -0.6589    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.9839    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031   -3.4154   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -2.6947   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -4.1477   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -1.5481   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.1363    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    4.7816    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    3.9359    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.2455   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.1038   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.5611   -3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.0339   -4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178   -0.1723   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.9313    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -3.0343    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.3310    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.7056   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.9955   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    0.5839   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    2.8080   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    1.4873    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    0.9268    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476   -0.4821    2.3058 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  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 28  6  1  0
 27  8  1  0
 26 14  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 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     -11.334  -1.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.484   2.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.137   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.024   2.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.137   1.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.484  -0.326   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.804  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.745  -1.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.714   1.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.471  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.269  -0.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.794   1.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.471   2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.471  -6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.804  -4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.471  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.024  -0.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.804   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.471  -5.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.174   1.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.804   1.777   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.251  -2.023   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.530  -7.463   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -11.334   1.007   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.471   4.087   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.804  -7.463   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.138  -5.153   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.794  -1.660   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.137  -2.843   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.269   2.253   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    4   11                                                       
CONECT    3    5   13                                                       
CONECT    4    2   15                                                       
CONECT    5    3   16                                                       
CONECT    6   11   20                                                       
CONECT    7   12   17                                                       
CONECT    8   12   21                                                       
CONECT    9   18   19                                                       
CONECT   10   14   26                                                       
CONECT   11    2    6   24                                                  
CONECT   12    7    8   27                                                  
CONECT   13    3   19   22                                                  
CONECT   14   10   22   24                                                  
CONECT   15    4   20   28                                                  
CONECT   16    5   25   29                                                  
CONECT   17    7   23   30                                                  
CONECT   18    9   23   31                                                  
CONECT   19    9   13   33                                                  
CONECT   20    6   15   32                                                  
CONECT   21    8   23   33                                                  
CONECT   22   13   14   25                                                  
CONECT   23   17   18   21                                                  
CONECT   24   11   14   34                                                  
CONECT   25   16   22   34                                                  
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32    1   20                                                       
CONECT   33   19   21                                                       
CONECT   34   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0030106
HETATM    1  C1  UNL     1      -4.774  -3.153  -1.054  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.427  -2.357  -0.108  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.808  -1.352   0.600  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.482  -0.992   0.483  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.890   0.024   1.210  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.476   0.405   1.060  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.302   1.832   1.243  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.033   2.128   0.689  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.897   3.109   0.963  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.667   4.038   1.937  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.085   3.149   0.233  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.315   2.198  -0.761  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.396   1.221  -1.039  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.599   0.202  -2.073  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.740   0.495  -2.999  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.985  -0.180  -2.572  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.961  -0.152  -3.354  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.136  -0.873  -1.301  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.357  -1.080  -0.717  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.540  -0.668  -1.243  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.391  -1.760   0.503  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.247  -2.211   1.111  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.300  -2.876   2.308  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.030  -1.976   0.480  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.953  -1.318  -0.709  1.00  0.00           C  
HETATM   26  O7  UNL     1       1.778  -1.044  -1.401  1.00  0.00           O  
HETATM   27  C20 UNL     1       0.238   1.218  -0.296  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.956   0.300  -0.363  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.912   1.029  -1.308  1.00  0.00           C  
HETATM   30  O8  UNL     1      -2.005   2.371  -0.951  1.00  0.00           O  
HETATM   31  C23 UNL     1      -3.704   0.698   2.096  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.053   0.350   2.232  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.614  -0.659   1.501  1.00  0.00           C  
HETATM   34  O9  UNL     1      -6.961  -0.984   1.656  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.503  -3.415  -1.887  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.868  -2.695  -1.483  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.476  -4.148  -0.619  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.862  -1.548  -0.221  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.827  -0.136   1.746  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.266   4.782   2.213  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.778   3.936   0.487  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.233   2.245  -1.306  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.678   0.104  -2.679  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.941   1.561  -3.169  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.500   0.034  -4.010  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.718  -0.172  -2.065  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.350  -1.931   0.977  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.190  -3.034   2.746  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.117  -2.331   0.955  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.715  -0.706  -0.687  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.530   0.996  -2.349  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.908   0.584  -1.269  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.830   2.808  -1.241  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.289   1.487   2.676  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.636   0.927   2.954  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.548  -0.482   2.306  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7   28   39
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   11
CONECT   10   40
CONECT   11   12   12   41
CONECT   12   13   42
CONECT   13   14   27   27
CONECT   14   15   26   43
CONECT   15   16   44   45
CONECT   16   17   17   18
CONECT   18   19   19   25
CONECT   19   20   21
CONECT   20   46
CONECT   21   22   22   47
CONECT   22   23   24
CONECT   23   48
CONECT   24   25   25   49
CONECT   25   26
CONECT   27   28
CONECT   28   29   50
CONECT   29   30   51   52
CONECT   30   53
CONECT   31   32   54
CONECT   32   33   33   55
CONECT   33   34
CONECT   34   56
END

HMDB0030106
     RDKit          3D
Neosilyhermin A
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.7738   -3.1531   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.3573   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -1.3518    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.9918    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.0242    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.4053    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.8322    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.1283    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    3.1089    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.0383    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.1492    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.1981   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.2214   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.2023   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.4949   -2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -0.1803   -2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.1520   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.8730   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -1.0802   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -0.6682   -1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -1.7596    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -2.2110    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.8756    2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.9755    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.3178   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.0438   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    1.2182   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.3001   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    1.0289   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.3715   -0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.6976    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.3497    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -0.6589    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.9839    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031   -3.4154   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -2.6947   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -4.1477   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -1.5481   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.1363    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    4.7816    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    3.9359    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.2455   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.1038   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.5611   -3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.0339   -4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178   -0.1723   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.9313    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -3.0343    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.3310    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.7056   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.9955   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    0.5839   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    2.8080   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    1.4873    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    0.9268    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476   -0.4821    2.3058 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  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 28  6  1  0
 27  8  1  0
 26 14  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₂O₉

Average Molecular Weight

466.4368

Monoisotopic Molecular Weight

466.126382302

IUPAC Name

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

Traditional Name

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

CAS Registry Number

96291-04-2

SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO

InChI Identifier

InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3

InChI Key

ODFCTVKAFKIYJI-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
Furanoflavonoid or dihydroflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Chromone
Benzopyran
Chromane
1-benzopyran
Methoxyphenol
Coumaran
Phenol ether
Phenoxy compound
Anisole
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030106)

Cellular substructure

Membrane (HMDB: HMDB0030106)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030106)

Source

Exogenous

Food

Food (HMDB: HMDB0030106)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0030106)
Coffea (HMDB: HMDB0030106)

Not Available

Nutrient (HMDB: HMDB0030106)

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	35.11 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	2.95	ALOGPS
logP	3.01	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	46.09 Å³	ChemAxon
Number of Rings	5	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]+	204.74	31661259
DarkChem	[M-H]-	205.53	31661259
DeepCCS	[M+H]+	203.969	30932474
DeepCCS	[M-H]-	201.573	30932474
DeepCCS	[M-2H]-	234.457	30932474
DeepCCS	[M+Na]+	209.882	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.5	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	212.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neosilyhermin A	COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO	5476.0	Standard polar	33892256
Neosilyhermin A	COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO	3998.8	Standard non polar	33892256
Neosilyhermin A	COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO	4505.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neosilyhermin A,1TMS,isomer #1	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4437.2	Semi standard non polar	33892256
Neosilyhermin A,1TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O	4458.7	Semi standard non polar	33892256
Neosilyhermin A,1TMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O	4439.0	Semi standard non polar	33892256
Neosilyhermin A,1TMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O	4468.1	Semi standard non polar	33892256
Neosilyhermin A,1TMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4439.4	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4335.5	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4338.7	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #2	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4318.6	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4359.5	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4286.6	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O	4342.8	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O	4379.8	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4304.3	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #8	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O	4349.6	Semi standard non polar	33892256
Neosilyhermin A,2TMS,isomer #9	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4294.8	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4270.1	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4224.3	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4278.6	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4200.0	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4180.9	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #6	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4225.1	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O	4276.2	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4200.6	Semi standard non polar	33892256
Neosilyhermin A,3TMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4233.9	Semi standard non polar	33892256
Neosilyhermin A,4TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C	4230.1	Semi standard non polar	33892256
Neosilyhermin A,4TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4140.0	Semi standard non polar	33892256
Neosilyhermin A,4TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4160.9	Semi standard non polar	33892256
Neosilyhermin A,4TMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4156.5	Semi standard non polar	33892256
Neosilyhermin A,4TMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O	4158.4	Semi standard non polar	33892256
Neosilyhermin A,5TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4108.6	Semi standard non polar	33892256
Neosilyhermin A,1TBDMS,isomer #1	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4714.1	Semi standard non polar	33892256
Neosilyhermin A,1TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O	4731.9	Semi standard non polar	33892256
Neosilyhermin A,1TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O	4708.0	Semi standard non polar	33892256
Neosilyhermin A,1TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O	4716.7	Semi standard non polar	33892256
Neosilyhermin A,1TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4705.6	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4882.2	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4834.4	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #2	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4852.5	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4856.0	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4828.5	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O	4873.5	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O	4869.6	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4849.3	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #8	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O	4844.8	Semi standard non polar	33892256
Neosilyhermin A,2TBDMS,isomer #9	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4824.6	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4996.7	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4906.1	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4991.4	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4945.3	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4961.9	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4903.9	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4929.7	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O	4956.6	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4913.0	Semi standard non polar	33892256
Neosilyhermin A,3TBDMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4934.7	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 - Neosilyhermin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0210900000-71279f8d4b8af588a89d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosilyhermin A GC-MS (3 TMS) - 70eV, Positive	splash10-014i-0000009000-0bbffaac18b54392d2d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosilyhermin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosilyhermin A 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 - Neosilyhermin A 10V, Positive-QTOF	splash10-00kb-0111900000-e6cb3ba19ea785dace62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Positive-QTOF	splash10-0f6t-0541900000-318b018b60ba7b0aaaf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Positive-QTOF	splash10-0udi-0900000000-ab156e42a1afbcd77af2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 10V, Negative-QTOF	splash10-014i-0000900000-d26e10204dc8c28ac3c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Negative-QTOF	splash10-014s-0100900000-139b0224d82c4eb2d668	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Negative-QTOF	splash10-0avi-1931700000-0f25b257d9c40de07bea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 10V, Positive-QTOF	splash10-014i-0000900000-af171f020e0ab7e8b3a1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Positive-QTOF	splash10-0uxs-0900400000-8ae36505e4fc33de9de0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Positive-QTOF	splash10-0udi-0902000000-a766d15b5b6d889d5d80	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 10V, Negative-QTOF	splash10-014i-0000900000-c82bf1faf99b96e0d078	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Negative-QTOF	splash10-0gb9-0900800000-34ffbc03e2aaf5bcfd01	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Negative-QTOF	splash10-03di-0409000000-fddf021b0ae1d503ce68	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001905

KNApSAcK ID

C00008378

Chemspider ID

35013131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74819401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817091

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 Neosilyhermin A (HMDB0030106)

MOL for HMDB0030106 (Neosilyhermin A)

3D MOL for HMDB0030106 (Neosilyhermin A)

3D SDF for HMDB0030106 (Neosilyhermin A)

3D-SDF for HMDB0030106 (Neosilyhermin A)

PDB for HMDB0030106 (Neosilyhermin A)

3D PDB for HMDB0030106 (Neosilyhermin A)

SMILES for HMDB0030106 (Neosilyhermin A)

INCHI for HMDB0030106 (Neosilyhermin A)

Structure for HMDB0030106 (Neosilyhermin A)

3D Structure for HMDB0030106 (Neosilyhermin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra