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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:51 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039028

Secondary Accession Numbers

HMDB39028

Metabolite Identification

Common Name

Celereoside

Description

Celereoside 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. Celereoside has been detected, but not quantified in, green vegetables and wild celeries (Apium graveolens). This could make celereoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Celereoside.

Structure

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

  Mrv0541 05061310482D          

 30 33  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
    2.7845    2.3479    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
   -0.1435    2.1904    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
   -2.2784    4.3808    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
    2.0701    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
   -2.6909    3.6664    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
    3.4990    1.1104    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
   -3.5159    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    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
   -2.6909    5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    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
   -3.9284    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9519    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
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 13  1  0  0  0  0
 28 10  1  0  0  0  0
 28 14  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0039028
     RDKit          3D
Celereoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.2424    0.7956    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.9443    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.3730   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    0.0254   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -0.3504   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    0.6370   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    0.3299   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    1.2391    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661    0.9117   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.0671   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.2518    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -2.1206   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -3.3438   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.7172   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -2.5129   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.0273    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.3077    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -0.0843    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.9617   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.3821   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.8096   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.2250   -1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    0.7107   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786    1.1313   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469   -0.3390   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -0.8213    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -0.2513   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -0.6837    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -1.7248    1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3998   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.9216    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.6666    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.0796    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    2.6958    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    2.4971   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.0774    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -0.6240   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    0.6776   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    0.9965    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    2.2990   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    1.7082   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.3009   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -1.4073    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -2.2882   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -3.2924    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -1.2540    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -3.0968    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7523    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.6559    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -1.0957    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    2.2024   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068   -0.8160   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -1.6472    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.2646    1.7715 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 19 30  1  0
 14  5  1  0
 30 16  1  0
 28 18  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
M  END

  Mrv0541 05061310482D          

 30 33  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
    2.7845    2.3479    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
   -0.1435    2.1904    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
   -2.2784    4.3808    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
    2.0701    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
   -2.6909    3.6664    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
    3.4990    1.1104    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
   -3.5159    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    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
   -2.6909    5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    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
   -3.9284    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9519    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
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 13  1  0  0  0  0
 28 10  1  0  0  0  0
 28 14  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039028

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3

> <INCHI_KEY>
JMWIRXQFQXREAB-UHFFFAOYSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9475772440776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.3420073603333331

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210073949234626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.740165781316094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827693903

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
100.73509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039028
     RDKit          3D
Celereoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.2424    0.7956    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.9443    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.3730   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    0.0254   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -0.3504   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    0.6370   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    0.3299   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    1.2391    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661    0.9117   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.0671   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.2518    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -2.1206   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -3.3438   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.7172   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -2.5129   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.0273    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.3077    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -0.0843    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.9617   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.3821   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.8096   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.2250   -1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    0.7107   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786    1.1313   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469   -0.3390   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -0.8213    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -0.2513   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -0.6837    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -1.7248    1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3998   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.9216    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.6666    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.0796    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    2.6958    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    2.4971   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.0774    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -0.6240   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    0.6776   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    0.9965    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    2.2990   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    1.7082   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.3009   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -1.4073    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -2.2882   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -3.2924    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -1.2540    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -3.0968    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7523    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.6559    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -1.0957    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    2.2024   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068   -0.8160   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -1.6472    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.2646    1.7715 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 19 30  1  0
 14  5  1  0
 30 16  1  0
 28 18  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  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       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.253   8.177   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.023   6.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.563   6.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.333   5.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.563   4.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.023   9.511   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.865   1.303   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.333   8.177   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.873   5.510   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.253   5.510   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    8                                                       
CONECT    4    3   14                                                       
CONECT    5    9   13                                                       
CONECT    6   10   11                                                       
CONECT    7   12   21                                                       
CONECT    8    3   10   15                                                  
CONECT    9    5   11   15                                                  
CONECT   10    6    8   28                                                  
CONECT   11    6    9   27                                                  
CONECT   12    7   16   29                                                  
CONECT   13    5   20   27                                                  
CONECT   14    4   22   28                                                  
CONECT   15    8    9   23                                                  
CONECT   16   12   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   29   30                                                  
CONECT   20    1    2   13   30                                             
CONECT   21    7                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   11   13                                                       
CONECT   28   10   14                                                       
CONECT   29   12   19                                                       
CONECT   30   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0039028
HETATM    1  C1  UNL     1      -1.242   0.796   1.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.640   0.944   0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.980   2.373  -0.208  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.825   0.025  -0.679  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.894  -0.350  -1.319  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.821   0.637  -0.468  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.088   0.330  -0.701  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.931   1.239   0.206  1.00  0.00           C  
HETATM    9  O3  UNL     1      -6.266   0.912  -0.041  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.570  -1.067  -0.578  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.089  -1.252   0.709  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.514  -2.121  -0.766  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.966  -3.344  -0.287  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.198  -1.717  -0.250  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.191  -2.513  -0.661  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.883   1.027   0.502  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.503  -0.308   0.740  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.910  -0.084   0.278  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.854   0.962  -0.612  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.019   1.382  -1.201  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.252   0.810  -0.947  1.00  0.00           C  
HETATM   22  O7  UNL     1       6.353   1.225  -1.519  1.00  0.00           O  
HETATM   23  C16 UNL     1       7.536   0.711  -1.305  1.00  0.00           C  
HETATM   24  O8  UNL     1       8.579   1.131  -1.871  1.00  0.00           O  
HETATM   25  C17 UNL     1       7.647  -0.339  -0.421  1.00  0.00           C  
HETATM   26  C18 UNL     1       6.510  -0.821   0.215  1.00  0.00           C  
HETATM   27  C19 UNL     1       5.299  -0.251  -0.041  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.120  -0.684   0.561  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.127  -1.725   1.456  1.00  0.00           O  
HETATM   30  O10 UNL     1       1.525   1.400  -0.732  1.00  0.00           O  
HETATM   31  H1  UNL     1      -2.311   0.922   1.654  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.840   1.667   2.242  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.821  -0.080   2.156  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.978   2.696   0.189  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.873   2.497  -1.297  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.272   3.077   0.270  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.672  -0.624  -1.785  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.360   0.678  -1.743  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.677   0.996   1.249  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.745   2.299  -0.065  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.837   1.708  -0.004  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.397  -1.301  -1.278  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.063  -1.407   0.706  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.393  -2.288  -1.883  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.349  -3.292   0.618  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.223  -1.254   0.688  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.782  -3.097   0.024  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.120   1.752   1.281  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.463  -0.656   1.797  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.011  -1.096   0.120  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.003   2.202  -1.904  1.00  0.00           H  
HETATM   52  H22 UNL     1       8.607  -0.816  -0.195  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.583  -1.647   0.913  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.904  -2.265   1.772  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   16
CONECT    3   34   35   36
CONECT    4    5
CONECT    5    6   14   37
CONECT    6    7
CONECT    7    8   10   38
CONECT    8    9   39   40
CONECT    9   41
CONECT   10   11   12   42
CONECT   11   43
CONECT   12   13   14   44
CONECT   13   45
CONECT   14   15   46
CONECT   15   47
CONECT   16   17   30   48
CONECT   17   18   49   50
CONECT   18   19   19   28
CONECT   19   20   30
CONECT   20   21   21   51
CONECT   21   22   27
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   52
CONECT   26   27   53
CONECT   27   28   28
CONECT   28   29
CONECT   29   54
END

HMDB0039028
     RDKit          3D
Celereoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.2424    0.7956    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.9443    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.3730   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    0.0254   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -0.3504   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    0.6370   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    0.3299   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    1.2391    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661    0.9117   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.0671   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.2518    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -2.1206   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -3.3438   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.7172   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -2.5129   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.0273    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.3077    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -0.0843    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.9617   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.3821   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.8096   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.2250   -1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    0.7107   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786    1.1313   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469   -0.3390   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -0.8213    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -0.2513   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -0.6837    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -1.7248    1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3998   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.9216    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.6666    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.0796    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    2.6958    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    2.4971   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.0774    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -0.6240   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    0.6776   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    0.9965    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    2.2990   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    1.7082   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.3009   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -1.4073    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -2.2882   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -3.2924    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -1.2540    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -3.0968    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7523    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.6559    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -1.0957    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    2.2024   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068   -0.8160   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -1.6472    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.2646    1.7715 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 19 30  1  0
 14  5  1  0
 30 16  1  0
 28 18  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Celeroside	HMDB

Chemical Formula

C₂₀H₂₄O₁₀

Average Molecular Weight

424.3986

Monoisotopic Molecular Weight

424.136946988

IUPAC Name

4-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

Traditional Name

4-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

CAS Registry Number

74608-59-6

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O

InChI Identifier

InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3

InChI Key

JMWIRXQFQXREAB-UHFFFAOYSA-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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Coumaran
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
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: HMDB0039028)
Cytoplasm (HMDB: HMDB0039028)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039028)

Source

Exogenous

Exogenous (HMDB: HMDB0039028)

Food

Food (HMDB: HMDB0039028)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039028)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039028)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 201 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	21900 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	2.25 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-0.34	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.74 m³·mol⁻¹	ChemAxon
Polarizability	41.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.223	31661259
DarkChem	[M-H]-	192.831	31661259
DeepCCS	[M+H]+	193.226	30932474
DeepCCS	[M-H]-	190.868	30932474
DeepCCS	[M-2H]-	224.739	30932474
DeepCCS	[M+Na]+	200.354	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Celereoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O	3956.5	Standard polar	33892256
Celereoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O	3447.7	Standard non polar	33892256
Celereoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O	3921.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Celereoside,1TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3723.9	Semi standard non polar	33892256
Celereoside,1TMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3721.5	Semi standard non polar	33892256
Celereoside,1TMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3728.5	Semi standard non polar	33892256
Celereoside,1TMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3714.3	Semi standard non polar	33892256
Celereoside,1TMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3790.5	Semi standard non polar	33892256
Celereoside,2TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3628.8	Semi standard non polar	33892256
Celereoside,2TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3682.0	Semi standard non polar	33892256
Celereoside,2TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3653.0	Semi standard non polar	33892256
Celereoside,2TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3614.8	Semi standard non polar	33892256
Celereoside,2TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3682.8	Semi standard non polar	33892256
Celereoside,2TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3633.7	Semi standard non polar	33892256
Celereoside,2TMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3633.6	Semi standard non polar	33892256
Celereoside,2TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3688.9	Semi standard non polar	33892256
Celereoside,2TMS,isomer #8	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3654.1	Semi standard non polar	33892256
Celereoside,2TMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3707.3	Semi standard non polar	33892256
Celereoside,3TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3590.9	Semi standard non polar	33892256
Celereoside,3TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3640.2	Semi standard non polar	33892256
Celereoside,3TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3548.8	Semi standard non polar	33892256
Celereoside,3TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3603.8	Semi standard non polar	33892256
Celereoside,3TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3581.8	Semi standard non polar	33892256
Celereoside,3TMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3621.9	Semi standard non polar	33892256
Celereoside,3TMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3580.0	Semi standard non polar	33892256
Celereoside,3TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3599.6	Semi standard non polar	33892256
Celereoside,3TMS,isomer #8	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3629.3	Semi standard non polar	33892256
Celereoside,3TMS,isomer #9	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3628.3	Semi standard non polar	33892256
Celereoside,4TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3528.1	Semi standard non polar	33892256
Celereoside,4TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3559.7	Semi standard non polar	33892256
Celereoside,4TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3536.8	Semi standard non polar	33892256
Celereoside,4TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3557.9	Semi standard non polar	33892256
Celereoside,4TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3571.1	Semi standard non polar	33892256
Celereoside,5TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C)O1	3509.7	Semi standard non polar	33892256
Celereoside,1TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3956.2	Semi standard non polar	33892256
Celereoside,1TBDMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3969.5	Semi standard non polar	33892256
Celereoside,1TBDMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3971.9	Semi standard non polar	33892256
Celereoside,1TBDMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	3962.8	Semi standard non polar	33892256
Celereoside,1TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4002.6	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4086.4	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4146.4	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4106.9	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4072.5	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4126.7	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4099.5	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4100.0	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4159.0	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #8	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4120.5	Semi standard non polar	33892256
Celereoside,2TBDMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4166.4	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4255.5	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4309.8	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4223.9	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4257.4	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4247.6	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4275.4	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4237.9	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4269.7	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #8	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4285.0	Semi standard non polar	33892256
Celereoside,3TBDMS,isomer #9	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4286.5	Semi standard non polar	33892256
Celereoside,4TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1	4366.0	Semi standard non polar	33892256
Celereoside,4TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4388.9	Semi standard non polar	33892256
Celereoside,4TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4355.4	Semi standard non polar	33892256
Celereoside,4TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4380.4	Semi standard non polar	33892256
Celereoside,4TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=C(C=C3OC(=O)C=CC3=C2O[Si](C)(C)C(C)(C)C)O1	4399.8	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 - Celereoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9327200000-8df8d9a93078a5095147	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celereoside GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2374349000-f6e89e3c72a665c1efb0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Celereoside 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 - Celereoside 10V, Positive-QTOF	splash10-03fs-0490400000-bfd5787a965271980c58	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 20V, Positive-QTOF	splash10-03dj-1290000000-c79e85c00593d9d2d113	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 40V, Positive-QTOF	splash10-004i-1910000000-78ef093e7aaca46f6c7f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 10V, Negative-QTOF	splash10-024i-3682900000-6ffa8db2276e15242984	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 20V, Negative-QTOF	splash10-03di-1490100000-85c35b9abc0a58acbfd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 40V, Negative-QTOF	splash10-0903-6790000000-8770855c8d96848a84ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 10V, Negative-QTOF	splash10-00di-0000900000-27676a946d2b4678c207	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 20V, Negative-QTOF	splash10-08mi-8898500000-ac7777cf6605a2904e90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 40V, Negative-QTOF	splash10-0pbl-9641000000-8bdd8772a52538ee6935	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 10V, Positive-QTOF	splash10-01t9-0150900000-040fa70a68de1afbafcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 20V, Positive-QTOF	splash10-0002-1191100000-118b9ee9a45c720eaf30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Celereoside 40V, Positive-QTOF	splash10-0002-7394000000-e4726fc0e5eab74cf34d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018524

KNApSAcK ID

C00053923

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

73989751

PDB ID

Not Available

ChEBI ID

176056

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873661

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 Celereoside (HMDB0039028)

MOL for HMDB0039028 (Celereoside)

3D MOL for HMDB0039028 (Celereoside)

3D SDF for HMDB0039028 (Celereoside)

3D-SDF for HMDB0039028 (Celereoside)

PDB for HMDB0039028 (Celereoside)

3D PDB for HMDB0039028 (Celereoside)

SMILES for HMDB0039028 (Celereoside)

INCHI for HMDB0039028 (Celereoside)

Structure for HMDB0039028 (Celereoside)

3D Structure for HMDB0039028 (Celereoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra