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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:22 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030845

Secondary Accession Numbers

HMDB30845

Metabolite Identification

Common Name

Archangelicin

Description

Archangelicin belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Archangelicin has been detected, but not quantified in, several different foods, such as angelicas (Angelica keiskei), fats and oils, green vegetables, and herbs and spices. This could make archangelicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Archangelicin.

Structure

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

  Mrv0541 05061305332D          

 31 33  0  0  0  0            999 V2000
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  7  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  2  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0030845
     RDKit          3D
Archangelicin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.5872   -2.7891   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.0511   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -1.1334   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.3956   -3.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.8332   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.4380    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    0.1241   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    0.4716    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.8716    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.4622    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    3.7992    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    4.4555    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    3.8661    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    4.5373    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    3.8696    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.5580    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    1.9733    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.9310    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    2.5565    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.5948    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.4723   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.7581    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -1.9194   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.0209    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -0.6044    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -1.4897    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -2.5556    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -1.1380   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.1265   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -1.9882    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -3.2661    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -2.1554    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -3.4445   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -3.5134   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -2.2197   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.2165   -3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.0261   -3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.5879   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -0.1642    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    4.2895    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    5.4903    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    5.5600    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    4.3495    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.5982   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -2.1821   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.7230   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -2.8071   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.6843    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.0834    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -1.6021    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.9123   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.0548   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    0.4585   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739   -1.7131   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578   -3.1605    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -3.8103    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -3.9747    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END

  Mrv0541 05061305332D          

 31 33  0  0  0  0            999 V2000
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  7  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  2  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030845

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-

> <INCHI_KEY>
RVGGCRQPGKFZDS-PVRNWPCDSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.459

> <EXACT_MASS>
426.167853186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.268119398244224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.239271929333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901387533458658

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
115.20799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030845
     RDKit          3D
Archangelicin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.5872   -2.7891   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.0511   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -1.1334   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.3956   -3.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.8332   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.4380    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    0.1241   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    0.4716    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.8716    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.4622    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    3.7992    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    4.4555    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    3.8661    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    4.5373    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    3.8696    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.5580    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    1.9733    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.9310    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    2.5565    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.5948    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.4723   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.7581    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -1.9194   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.0209    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -0.6044    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -1.4897    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -2.5556    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -1.1380   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.1265   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -1.9882    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -3.2661    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -2.1554    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -3.4445   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -3.5134   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -2.2197   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.2165   -3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.0261   -3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.5879   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -0.1642    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    4.2895    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    5.4903    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    5.5600    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    4.3495    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.5982   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -2.1821   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.7230   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -2.8071   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.6843    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.0834    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -1.6021    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.9123   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.0548   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    0.4585   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739   -1.7131   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578   -3.1605    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -3.8103    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -3.9747    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  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       0.603  -3.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.306  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.305  -4.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.068  -3.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.330  -2.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.952   0.578   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.715  -4.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.663  -5.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.193  -3.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.711  -3.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.560  -2.428   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.402  -3.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.289  -1.848   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.449  -1.362   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.045  -3.810   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.719   1.616   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.062  -0.587   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.039  -1.998   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.450  -1.543   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   24                                                            
CONECT    6   24                                                            
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9   11   15                                                       
CONECT   10   12   15                                                       
CONECT   11    9   16                                                       
CONECT   12   10   17                                                       
CONECT   13    3    7   22                                                  
CONECT   14    4    8   23                                                  
CONECT   15    9   10   19                                                  
CONECT   16   11   18   28                                                  
CONECT   17   12   25   29                                                  
CONECT   18   16   19   20                                                  
CONECT   19   15   18   29                                                  
CONECT   20   18   21   30                                                  
CONECT   21   20   24   28                                                  
CONECT   22   13   26   30                                                  
CONECT   23   14   27   31                                                  
CONECT   24    5    6   21   31                                             
CONECT   25   17                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   16   21                                                       
CONECT   29   17   19                                                       
CONECT   30   20   22                                                       
CONECT   31   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0030845
HETATM    1  C1  UNL     1      -4.587  -2.789  -0.501  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.389  -2.051  -1.756  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.424  -1.133  -1.815  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.236  -0.396  -3.092  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.565  -0.833  -0.696  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.700  -1.438   0.391  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.575   0.124  -0.793  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.696   0.472   0.260  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.933   1.872   0.720  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.295   2.462   0.856  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.335   3.799   1.284  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.841   4.455   1.548  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.080   3.866   1.413  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.262   4.537   1.682  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.459   3.870   1.521  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.405   2.558   1.096  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.531   1.973   0.958  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.276   1.931   0.844  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.125   2.556   0.994  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.329   1.595   0.530  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.739   0.472  -0.116  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.514  -0.758   0.363  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.929  -1.919  -0.415  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.246  -1.021   1.817  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.841  -0.604   0.005  1.00  0.00           O  
HETATM   26  C20 UNL     1       3.857  -1.490   0.244  1.00  0.00           C  
HETATM   27  O7  UNL     1       3.601  -2.556   0.839  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.194  -1.138  -0.214  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.479   0.127  -0.916  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.175  -1.988   0.014  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.993  -3.266   0.702  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.923  -2.155   0.345  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.724  -3.444  -0.230  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.438  -3.513  -0.669  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.993  -2.220  -2.640  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.257  -0.216  -3.506  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.679  -1.026  -3.811  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.767   0.588  -2.915  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.952  -0.164   1.138  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.309   4.290   1.399  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.830   5.490   1.881  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.242   5.560   2.011  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.418   4.350   1.718  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.836   0.598  -1.201  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.091  -2.182  -0.031  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.919  -1.723  -1.505  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.548  -2.807  -0.187  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.020  -1.684   2.241  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.125  -0.083   2.399  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.289  -1.602   1.879  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.773   0.912  -0.606  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.443  -0.055  -2.009  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.505   0.459  -0.686  1.00  0.00           H  
HETATM   54  H23 UNL     1       7.174  -1.713  -0.334  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.658  -3.160   1.754  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.960  -3.810   0.754  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.314  -3.975   0.142  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   35
CONECT    3    4    5
CONECT    4   36   37   38
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   21   39
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   19   19
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   18
CONECT   18   19
CONECT   20   21
CONECT   21   22   44
CONECT   22   23   24   25
CONECT   23   45   46   47
CONECT   24   48   49   50
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   30   30
CONECT   29   51   52   53
CONECT   30   31   54
CONECT   31   55   56   57
END

HMDB0030845
     RDKit          3D
Archangelicin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.5872   -2.7891   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.0511   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -1.1334   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.3956   -3.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.8332   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.4380    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    0.1241   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    0.4716    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.8716    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.4622    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    3.7992    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    4.4555    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    3.8661    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    4.5373    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    3.8696    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.5580    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    1.9733    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.9310    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    2.5565    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.5948    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.4723   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.7581    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -1.9194   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.0209    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -0.6044    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -1.4897    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -2.5556    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -1.1380   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.1265   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -1.9882    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -3.2661    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -2.1554    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -3.4445   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -3.5134   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -2.2197   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.2165   -3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.0261   -3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.5879   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -0.1642    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    4.2895    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    5.4903    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    5.5600    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    4.3495    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.5982   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -2.1821   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.7230   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -2.8071   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.6843    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.0834    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -1.6021    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.9123   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.0548   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045    0.4585   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739   -1.7131   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578   -3.1605    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -3.8103    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -3.9747    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Archanagelicine	HMDB
2-(9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-H]chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoic acid	Generator
Archangelicin	MeSH

Chemical Formula

C₂₄H₂₆O₇

Average Molecular Weight

426.459

Monoisotopic Molecular Weight

426.167853186

IUPAC Name

2-(9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate

Traditional Name

2-(9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

2607-56-9

SMILES

C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C

InChI Identifier

InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-

InChI Key

RVGGCRQPGKFZDS-PVRNWPCDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030845)
Cell membrane (HMDB: HMDB0030845)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030845)

Source

Endogenous

Endogenous (HMDB: HMDB0030845)

Plant

Plant (HMDB: HMDB0030845)

Exogenous

Food

Food (HMDB: HMDB0030845)

Herb and spice

Herb

Angelica (FooDB: FOOD00001)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030845)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	107 - 108 °C	Not Available
Boiling Point	529.92 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.075 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	4.93	ALOGPS
logP	5.24	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.21 m³·mol⁻¹	ChemAxon
Polarizability	44.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	201.683	31661259
DarkChem	[M-H]-	195.338	31661259
DeepCCS	[M+H]+	201.66	30932474
DeepCCS	[M-H]-	199.264	30932474
DeepCCS	[M-2H]-	232.147	30932474
DeepCCS	[M+Na]+	207.572	30932474
AllCCS	[M+H]+	201.6	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	203.9	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	206.2	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	206.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Archangelicin	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C	4559.1	Standard polar	33892256
Archangelicin	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C	3036.3	Standard non polar	33892256
Archangelicin	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C	3097.0	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 - Archangelicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0563-9435100000-7b5109e3150f67ed25ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Archangelicin 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 - Archangelicin 10V, Positive-QTOF	splash10-004i-4329600000-7be74ec4dba92bb66c84	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 20V, Positive-QTOF	splash10-057i-9224100000-b5a106b96f40e76bc026	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 40V, Positive-QTOF	splash10-0kai-9310000000-54012c8a7c612799d5f1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 10V, Negative-QTOF	splash10-004i-3135900000-ad04624f1c4f747b5173	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 20V, Negative-QTOF	splash10-004j-7049300000-fced69751cd1a4044667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 40V, Negative-QTOF	splash10-0002-9021000000-3e313afec6169f1cc2d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 10V, Negative-QTOF	splash10-004i-4075900000-050370fed65838917bd9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 20V, Negative-QTOF	splash10-004i-9655300000-43cdc06655c4491e2260	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 40V, Negative-QTOF	splash10-0pb9-9210000000-daaa32b6e8f591763cf7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 10V, Positive-QTOF	splash10-004j-0095000000-0bfcdd544314647857bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 20V, Positive-QTOF	splash10-004i-0193000000-05f1dafbe7bb077b2b30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Archangelicin 40V, Positive-QTOF	splash10-0a4j-5191000000-fff6223091fe16fcf05d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002804

KNApSAcK ID

C00002451

Chemspider ID

4952820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450203

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1032671

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 Archangelicin (HMDB0030845)

MOL for HMDB0030845 (Archangelicin)

3D MOL for HMDB0030845 (Archangelicin)

3D SDF for HMDB0030845 (Archangelicin)

3D-SDF for HMDB0030845 (Archangelicin)

PDB for HMDB0030845 (Archangelicin)

3D PDB for HMDB0030845 (Archangelicin)

SMILES for HMDB0030845 (Archangelicin)

INCHI for HMDB0030845 (Archangelicin)

Structure for HMDB0030845 (Archangelicin)

3D Structure for HMDB0030845 (Archangelicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra