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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:23:33 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039040

Secondary Accession Numbers

HMDB39040

Metabolite Identification

Common Name

Apiumoside

Description

Apiumoside belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Apiumoside has been detected, but not quantified in, green vegetables and wild celeries (Apium graveolens). This could make apiumoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Apiumoside.

Structure

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


  Mrv0541 05061310482D          

 41 45  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.3349    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
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.6205    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
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    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
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
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 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
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 26 15  1  0  0  0  0
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 28 24  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
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 31 20  2  0  0  0  0
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 33 22  1  0  0  0  0
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 38 28  1  0  0  0  0
 39 19  1  0  0  0  0
 39 27  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 28  1  0  0  0  0
 41 29  1  0  0  0  0
M  END

HMDB0039040
     RDKit          3D
Apiumoside
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.7173   -1.3288    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -1.0946    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.3110   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.0763   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.1551   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.1398    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.3531    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.0927    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.4650    0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.4611    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.6739    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.0341    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -0.9281    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3180   -0.5255    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7382    0.7737    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1024    1.0651    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0781    0.1019    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4347    0.3678    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6484   -1.2045    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137   -1.5097    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.9698   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    3.1948   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.1302   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    1.9630   -3.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.3728   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.8714   -2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.0495    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.2112    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    0.2258    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    0.7448    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    0.6146    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314    1.1447    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4537    0.9803    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673    0.2910   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    0.1428   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -0.1999   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -0.0604   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -0.5892   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -1.2647   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -0.4511   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.8768   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.3662    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.0239    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -1.8389    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -2.6035   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.1418   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.1995   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -0.8076   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    2.1066    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6319   -1.9723    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0141    1.5886    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3863    2.1085    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9341    0.5446    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3641   -2.0183    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9952   -2.5573    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    2.1580   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    3.9159   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.4394   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.4257   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    0.8876   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.8559   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.9235    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.1596    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.1095    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    1.2816    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691    1.6766    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    1.3582    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.6418   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 10 11  2  0
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 13 14  1  0
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 17 19  1  0
 19 20  2  0
  7 21  1  0
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 40 41  1  0
 25  5  1  0
 41 27  1  0
 20 14  1  0
 40 29  1  0
 37 31  2  0
  1 42  1  0
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  5 48  1  0
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 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 32 69  1  0
 33 70  1  0
 39 71  1  0
M  END


  Mrv0541 05061310482D          

 41 45  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.3349    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
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  2  0  0  0  0
 27 16  2  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 13  1  0  0  0  0
 37 20  1  0  0  0  0
 38 18  1  0  0  0  0
 38 28  1  0  0  0  0
 39 19  1  0  0  0  0
 39 27  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 28  1  0  0  0  0
 41 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039040

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+

> <INCHI_KEY>
PUPQENMYBCRTJC-WEVVVXLNSA-N

> <FORMULA>
C29H30O12

> <MOLECULAR_WEIGHT>
570.5413

> <EXACT_MASS>
570.173726424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.875279684224154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0383180359999997

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.74410994088926

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.378615842984772

> <JCHEM_PKA_STRONGEST_BASIC>
-3.499019453131395

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999994

> <JCHEM_REFRACTIVITY>
142.28369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039040
     RDKit          3D
Apiumoside
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.7173   -1.3288    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -1.0946    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.3110   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.0763   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.1551   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.1398    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.3531    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.0927    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.4650    0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.4611    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.6739    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.0341    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -0.9281    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3180   -0.5255    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7382    0.7737    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1024    1.0651    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0781    0.1019    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4347    0.3678    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6484   -1.2045    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137   -1.5097    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.9698   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    3.1948   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.1302   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    1.9630   -3.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.3728   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.8714   -2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.0495    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.2112    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    0.2258    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    0.7448    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    0.6146    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314    1.1447    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4537    0.9803    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673    0.2910   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    0.1428   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -0.1999   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -0.0604   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -0.5892   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -1.2647   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -0.4511   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.8768   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.3662    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.0239    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -1.8389    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -2.6035   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.1418   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.1995   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -0.8076   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    2.1066    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.5330   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.4396    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1519    1.0204    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319   -1.9723    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0141    1.5886    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3863    2.1085    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9341    0.5446    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3641   -2.0183    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9952   -2.5573    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    2.1580   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    3.9159   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.4394   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.4257   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    0.8876   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.8559   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.9235    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.1596    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.1095    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    1.2816    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691    1.6766    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    1.3582    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.6418   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 25  5  1  0
 41 27  1  0
 20 14  1  0
 40 29  1  0
 37 31  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 32 69  1  0
 33 70  1  0
 39 71  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      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.803  -3.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.493  -5.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.493  -2.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.573  -5.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.263  -6.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.953  -2.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.873   0.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.263  -3.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.803  -6.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.183  -1.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -16.573  -7.827   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.953   0.175   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.333  -2.492   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.253  -2.492   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.643  -1.158   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3    7   14                                                       
CONECT    4    8   14                                                       
CONECT    5    9   14                                                       
CONECT    6   10   15                                                       
CONECT    7    3   17                                                       
CONECT    8    4   17                                                       
CONECT    9    5   20                                                       
CONECT   10    6   21                                                       
CONECT   11   15   16                                                       
CONECT   12   16   19                                                       
CONECT   13   18   37                                                       
CONECT   14    3    4    5                                                  
CONECT   15    6   11   26                                                  
CONECT   16   11   12   27                                                  
CONECT   17    7    8   30                                                  
CONECT   18   13   22   38                                                  
CONECT   19   12   29   39                                                  
CONECT   20    9   31   37                                                  
CONECT   21   10   32   40                                                  
CONECT   22   18   23   33                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   28   35                                                  
CONECT   25   26   27   36                                                  
CONECT   26   15   25   40                                                  
CONECT   27   16   25   39                                                  
CONECT   28   24   38   41                                                  
CONECT   29    1    2   19   41                                             
CONECT   30   17                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   13   20                                                       
CONECT   38   18   28                                                       
CONECT   39   19   27                                                       
CONECT   40   21   26                                                       
CONECT   41   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0039040
HETATM    1  C1  UNL     1       1.717  -1.329   1.673  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.309  -1.095   0.289  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.023  -2.311  -0.587  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.887   0.076  -0.273  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.506   0.155  -0.438  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.043   1.140   0.414  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.325   1.353   0.343  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.139   0.093   0.447  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.513   0.465   0.375  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.534  -0.461   0.438  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.237  -1.674   0.562  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.957  -0.034   0.361  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.916  -0.928   0.422  1.00  0.00           C  
HETATM   14  C10 UNL     1      -8.318  -0.526   0.348  1.00  0.00           C  
HETATM   15  C11 UNL     1      -8.738   0.774   0.216  1.00  0.00           C  
HETATM   16  C12 UNL     1     -10.102   1.065   0.155  1.00  0.00           C  
HETATM   17  C13 UNL     1     -11.078   0.102   0.220  1.00  0.00           C  
HETATM   18  O5  UNL     1     -12.435   0.368   0.161  1.00  0.00           O  
HETATM   19  C14 UNL     1     -10.648  -1.205   0.352  1.00  0.00           C  
HETATM   20  C15 UNL     1      -9.314  -1.510   0.414  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.576   1.970  -1.019  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.902   3.195  -1.041  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.064   1.130  -2.148  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.868   1.963  -3.251  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.192   0.373  -1.867  1.00  0.00           C  
HETATM   26  O8  UNL     1       0.082  -0.871  -2.499  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.803  -1.049   0.478  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.266   0.211   1.197  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.713   0.226   0.828  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.848   0.745   1.417  1.00  0.00           C  
HETATM   31  C23 UNL     1       8.099   0.615   0.852  1.00  0.00           C  
HETATM   32  C24 UNL     1       9.231   1.145   1.461  1.00  0.00           C  
HETATM   33  C25 UNL     1      10.454   0.980   0.844  1.00  0.00           C  
HETATM   34  C26 UNL     1      10.467   0.291  -0.353  1.00  0.00           C  
HETATM   35  O9  UNL     1      11.590   0.143  -0.915  1.00  0.00           O  
HETATM   36  O10 UNL     1       9.364  -0.200  -0.903  1.00  0.00           O  
HETATM   37  C27 UNL     1       8.191  -0.060  -0.342  1.00  0.00           C  
HETATM   38  C28 UNL     1       7.055  -0.589  -0.949  1.00  0.00           C  
HETATM   39  O11 UNL     1       7.168  -1.265  -2.149  1.00  0.00           O  
HETATM   40  C29 UNL     1       5.803  -0.451  -0.368  1.00  0.00           C  
HETATM   41  O12 UNL     1       4.514  -0.877  -0.753  1.00  0.00           O  
HETATM   42  H1  UNL     1       1.615  -0.366   2.195  1.00  0.00           H  
HETATM   43  H2  UNL     1       2.407  -2.024   2.197  1.00  0.00           H  
HETATM   44  H3  UNL     1       0.741  -1.839   1.626  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.941  -2.603  -0.543  1.00  0.00           H  
HETATM   46  H5  UNL     1       2.357  -2.142  -1.628  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.582  -3.200  -0.225  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.107  -0.808  -0.054  1.00  0.00           H  
HETATM   49  H8  UNL     1      -1.587   2.107   1.109  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.862  -0.533  -0.451  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.890  -0.440   1.387  1.00  0.00           H  
HETATM   52  H11 UNL     1      -6.152   1.020   0.256  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.632  -1.972   0.528  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.014   1.589   0.159  1.00  0.00           H  
HETATM   55  H14 UNL     1     -10.386   2.109   0.051  1.00  0.00           H  
HETATM   56  H15 UNL     1     -12.934   0.545   1.034  1.00  0.00           H  
HETATM   57  H16 UNL     1     -11.364  -2.018   0.410  1.00  0.00           H  
HETATM   58  H17 UNL     1      -8.995  -2.557   0.520  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.650   2.158  -1.105  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.437   3.916  -0.591  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.909   0.439  -2.443  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.007   2.426  -3.117  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.061   0.888  -2.373  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.504  -0.856  -3.397  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.187  -1.923   1.050  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.161   0.160   2.280  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.817   1.110   0.727  1.00  0.00           H  
HETATM   68  H27 UNL     1       6.789   1.282   2.361  1.00  0.00           H  
HETATM   69  H28 UNL     1       9.169   1.677   2.400  1.00  0.00           H  
HETATM   70  H29 UNL     1      11.384   1.358   1.244  1.00  0.00           H  
HETATM   71  H30 UNL     1       6.336  -1.642  -2.575  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4   27
CONECT    3   45   46   47
CONECT    4    5
CONECT    5    6   25   48
CONECT    6    7
CONECT    7    8   21   49
CONECT    8    9   50   51
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   52
CONECT   13   14   53
CONECT   14   15   15   20
CONECT   15   16   54
CONECT   16   17   17   55
CONECT   17   18   19
CONECT   18   56
CONECT   19   20   20   57
CONECT   20   58
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24   25   61
CONECT   24   62
CONECT   25   26   63
CONECT   26   64
CONECT   27   28   41   65
CONECT   28   29   66   67
CONECT   29   30   30   40
CONECT   30   31   68
CONECT   31   32   37   37
CONECT   32   33   33   69
CONECT   33   34   70
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38
CONECT   38   39   40   40
CONECT   39   71
CONECT   40   41
END

HMDB0039040
     RDKit          3D
Apiumoside
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.7173   -1.3288    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -1.0946    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.3110   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.0763   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.1551   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.1398    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.3531    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.0927    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.4650    0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.4611    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.6739    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.0341    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -0.9281    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3180   -0.5255    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7382    0.7737    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1024    1.0651    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0781    0.1019    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4347    0.3678    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6484   -1.2045    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137   -1.5097    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.9698   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    3.1948   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.1302   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    1.9630   -3.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.3728   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.8714   -2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.0495    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.2112    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    0.2258    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    0.7448    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    0.6146    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314    1.1447    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4537    0.9803    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673    0.2910   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    0.1428   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -0.1999   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -0.0604   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -0.5892   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -1.2647   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -0.4511   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.8768   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.3662    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.0239    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -1.8389    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -2.6035   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.1418   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.1995   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -0.8076   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    2.1066    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.5330   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.4396    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1519    1.0204    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319   -1.9723    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0141    1.5886    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3863    2.1085    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9341    0.5446    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3641   -2.0183    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9952   -2.5573    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    2.1580   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    3.9159   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.4394   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.4257   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    0.8876   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.8559   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.9235    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.1596    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.1095    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    1.2816    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691    1.6766    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    1.3582    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.6418   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 25  5  1  0
 41 27  1  0
 20 14  1  0
 40 29  1  0
 37 31  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 32 69  1  0
 33 70  1  0
 39 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₉H₃₀O₁₂

Average Molecular Weight

570.5413

Monoisotopic Molecular Weight

570.173726424

IUPAC Name

{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

73485-93-5

SMILES

CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2

InChI Identifier

InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+

InChI Key

PUPQENMYBCRTJC-WEVVVXLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Fatty acyl
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039040)
Cytoplasm (HMDB: HMDB0039040)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039040)

Source

Exogenous

Food

Food (HMDB: HMDB0039040)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039040)

Not Available

Nutrient (HMDB: HMDB0039040)

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	4.31 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	0.14 g/L	ALOGPS
logP	2.47	ALOGPS
logP	3.04	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.28 m³·mol⁻¹	ChemAxon
Polarizability	57.88 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.225	30932474
DeepCCS	[M-H]-	217.918	30932474
DeepCCS	[M-2H]-	251.157	30932474
DeepCCS	[M+Na]+	226.018	30932474
AllCCS	[M+H]+	230.8	32859911
AllCCS	[M+H-H2O]+	229.4	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.4	32859911
AllCCS	[M-H]-	222.7	32859911
AllCCS	[M+Na-2H]-	224.7	32859911
AllCCS	[M+HCOO]-	226.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apiumoside	CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2	6211.0	Standard polar	33892256
Apiumoside	CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2	4362.7	Standard non polar	33892256
Apiumoside	CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2	5220.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apiumoside,1TMS,isomer #1	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5053.3	Semi standard non polar	33892256
Apiumoside,1TMS,isomer #2	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5001.6	Semi standard non polar	33892256
Apiumoside,1TMS,isomer #3	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4997.5	Semi standard non polar	33892256
Apiumoside,1TMS,isomer #4	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4994.1	Semi standard non polar	33892256
Apiumoside,1TMS,isomer #5	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	5054.6	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #1	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4922.5	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #10	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4914.3	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #2	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4913.8	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #3	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4907.5	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #4	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4957.0	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #5	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4906.0	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #6	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4902.2	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #7	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4927.0	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #8	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4904.9	Semi standard non polar	33892256
Apiumoside,2TMS,isomer #9	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4906.2	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #1	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4801.0	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #10	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4797.3	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #2	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4791.8	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #3	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4808.0	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #4	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4800.3	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #5	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4798.8	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #6	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4794.1	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #7	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4806.6	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #8	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4800.4	Semi standard non polar	33892256
Apiumoside,3TMS,isomer #9	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4787.1	Semi standard non polar	33892256
Apiumoside,4TMS,isomer #1	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	4738.2	Semi standard non polar	33892256
Apiumoside,4TMS,isomer #2	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4725.1	Semi standard non polar	33892256
Apiumoside,4TMS,isomer #3	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4696.0	Semi standard non polar	33892256
Apiumoside,4TMS,isomer #4	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4712.5	Semi standard non polar	33892256
Apiumoside,4TMS,isomer #5	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	4690.4	Semi standard non polar	33892256
Apiumoside,1TBDMS,isomer #1	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5274.7	Semi standard non polar	33892256
Apiumoside,1TBDMS,isomer #2	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5246.0	Semi standard non polar	33892256
Apiumoside,1TBDMS,isomer #3	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5236.4	Semi standard non polar	33892256
Apiumoside,1TBDMS,isomer #4	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5235.4	Semi standard non polar	33892256
Apiumoside,1TBDMS,isomer #5	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	5279.5	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #1	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5408.4	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #10	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	5382.4	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #2	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5411.7	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #3	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5391.1	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #4	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	5441.4	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #5	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5363.1	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #6	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5354.0	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #7	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	5397.4	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #8	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	5361.4	Semi standard non polar	33892256
Apiumoside,2TBDMS,isomer #9	CC(C)(OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	5371.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ldj-3579040000-dc093621e83ef5e88175	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (1 TMS) - 70eV, Positive	splash10-00p3-3149205000-521d687782b1472e796d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS ("Apiumoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiumoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - Apiumoside 10V, Positive-QTOF	splash10-01ow-0691130000-825c499753afa319394b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 20V, Positive-QTOF	splash10-03dj-0390000000-2e295879825215fb838c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 40V, Positive-QTOF	splash10-000m-0910000000-008a444bb620e3f8cbe4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 10V, Negative-QTOF	splash10-03xs-1952040000-1429522eeac7da1c88a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 20V, Negative-QTOF	splash10-03di-0960000000-6c806ec8d30a064d6872	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 40V, Negative-QTOF	splash10-03dj-1970000000-8203fa7191a93b55f557	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 10V, Positive-QTOF	splash10-0002-0950030000-1db22fdabae7afb32fb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 20V, Positive-QTOF	splash10-0002-0190000000-2abdfe94751dcb396664	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 40V, Positive-QTOF	splash10-016r-0930000000-849be46bf2ffbae36dbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 10V, Negative-QTOF	splash10-014i-0300090000-f24dd0c38de682fb9b56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 20V, Negative-QTOF	splash10-066s-1922110000-59d6f9391c56bec33fc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiumoside 40V, Negative-QTOF	splash10-014i-1910000000-64c27c42a6dbfdf0b6a5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018537

KNApSAcK ID

C00055247

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752524

PDB ID

Not Available

ChEBI ID

172744

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873741

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 Apiumoside (HMDB0039040)

MOL for HMDB0039040 (Apiumoside)

3D MOL for HMDB0039040 (Apiumoside)

3D SDF for HMDB0039040 (Apiumoside)

3D-SDF for HMDB0039040 (Apiumoside)

PDB for HMDB0039040 (Apiumoside)

3D PDB for HMDB0039040 (Apiumoside)

SMILES for HMDB0039040 (Apiumoside)

INCHI for HMDB0039040 (Apiumoside)

Structure for HMDB0039040 (Apiumoside)

3D Structure for HMDB0039040 (Apiumoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra