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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:19:44 UTC

Update Date

2021-09-26 22:56:57 UTC

HMDB ID

HMDB0247323

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Comfrey

Description

Comfrey belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Based on a literature review very few articles have been published on Comfrey. This compound has been identified in human blood as reported by (PMID: 31557052 ). Comfrey is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Comfrey is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004191514092D          

 28 29  0  0  0  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -4.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 28  1  0  0  0  0
  8 28  1  0  0  0  0
 11 28  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END

HMDB0247323
     RDKit          3D
Comfrey
 59 60  0  0  0  0  0  0  0  0999 V2000
    4.5260   -0.2372    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -1.6869    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -2.1940   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -3.6386   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.3164   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.8292   -1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.0377   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.9611   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    1.5609   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    2.9538   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2390   -1.0981 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3281    3.1912   -1.5300 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2378    4.3076   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    3.8718    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.4772    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.8507    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.0568    1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.2141    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.8123    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.9636    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.0962    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.1295    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -2.9535    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.9684    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -1.4020   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -0.1784   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.0600   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.1142   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    0.2530    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    0.2362   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.1038    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -2.3705    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -3.9658   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -4.1623    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -3.9446   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.4461   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.6332   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.9272   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    3.6321   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    2.9102   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    5.2992   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    4.1801    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    4.5437    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.2374    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.6208    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.2322    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.7014    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -2.3426    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -3.4607    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -3.7308    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -3.0365    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -2.5725    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -3.9829    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.0136   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.3249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    0.0285   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.7398   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -1.4517   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.2073    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 15 28  1  0
 28  8  1  0
 28 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
M  CHG  2  11   1  12  -1
M  END


  Mrv1533004191514092D          

 28 29  0  0  0  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -4.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 28  1  0  0  0  0
  8 28  1  0  0  0  0
 11 28  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_ID>
HMDB0247323

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C(C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3

> <INCHI_KEY>
MTHHNSCIBYQVSB-UHFFFAOYSA-N

> <FORMULA>
C20H31NO7

> <MOLECULAR_WEIGHT>
397.468

> <EXACT_MASS>
397.210052342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0243018671811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1-[(2-methylbut-2-enoyl)oxy]-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.797447057666667

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.800898903751236

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.342481872648968

> <JCHEM_PKA_STRONGEST_BASIC>
2.8170810009721348

> <JCHEM_POLAR_SURFACE_AREA>
116.12

> <JCHEM_REFRACTIVITY>
103.81720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2,3-dihydroxy-2-isopropylbutanoyl)oxy]methyl}-7-[(2-methylbut-2-enoyl)oxy]-5,6,7,7a-tetrahydro-3H-pyrrolizin-4-ium-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247323
     RDKit          3D
Comfrey
 59 60  0  0  0  0  0  0  0  0999 V2000
    4.5260   -0.2372    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -1.6869    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -2.1940   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -3.6386   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.3164   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.8292   -1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.0377   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.9611   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    1.5609   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    2.9538   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2390   -1.0981 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3281    3.1912   -1.5300 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2378    4.3076   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    3.8718    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.4772    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.8507    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.0568    1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.2141    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.8123    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.9636    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.0962    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.1295    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -2.9535    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.9684    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -1.4020   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -0.1784   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.0600   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.1142   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    0.2530    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    0.2362   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.1038    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -2.3705    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -3.9658   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -4.1623    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -3.9446   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.4461   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.6332   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.9272   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    3.6321   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    2.9102   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    5.2992   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    4.1801    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    4.5437    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.2374    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.6208    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.2322    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.7014    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -2.3426    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -3.4607    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -3.7308    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -3.0365    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -2.5725    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -3.9829    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.0136   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.3249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    0.0285   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.7398   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -1.4517   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.2073    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 15 28  1  0
 28  8  1  0
 28 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
M  CHG  2  11   1  12  -1
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.595  -5.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.643  -2.362   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.894  -3.186   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       3.834   1.834   0.000  0.00  0.00           O-1
HETATM   13  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.744  -4.331   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.190  -6.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.047  -4.609   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.407  -7.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.551  -8.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.942  -8.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.233  -6.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.264  -5.291   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.709  -7.900   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   25                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   15    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0247323
HETATM    1  C1  UNL     1       4.526  -0.237   0.198  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.281  -1.687   0.019  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.166  -2.194  -0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.003  -3.639  -0.581  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.069  -1.316  -0.794  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.980  -1.829  -1.237  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.114   0.038  -0.695  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.051   0.961  -1.019  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.484   1.561  -2.423  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.938   2.954  -2.062  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.917   3.239  -1.098  1.00  0.00           N1+
HETATM   12  O3  UNL     1      -0.328   3.191  -1.530  1.00  0.00           O1-
HETATM   13  C9  UNL     1       1.238   4.308  -0.190  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.350   3.872   0.919  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.289   2.477   0.918  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.553   1.851   1.956  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.613   1.057   1.613  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.612  -0.214   1.176  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.515  -0.812   1.076  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.868  -0.964   0.798  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.931  -0.096   1.002  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.971  -2.130   1.737  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.211  -2.954   1.437  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.737  -2.968   1.799  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.800  -1.402  -0.651  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.687  -0.178  -1.555  1.00  0.00           C  
HETATM   27  O7  UNL     1      -3.953  -2.060  -1.043  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.168   2.114  -0.162  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.822   0.253   0.881  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.433   0.236  -0.823  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.586  -0.104   0.483  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.077  -2.371   0.280  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.950  -3.966  -0.700  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.517  -4.162   0.249  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.569  -3.945  -1.509  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.114   0.446  -1.201  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.560   1.633  -3.029  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.256   0.927  -2.864  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.962   3.632  -2.913  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.908   2.910  -1.512  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.994   5.299  -0.571  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.277   4.180   0.133  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.154   4.544   1.598  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.166   1.237   2.626  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.917   2.621   2.716  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.857   0.232   1.947  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.138  -1.701   2.760  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.034  -2.343   1.044  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.504  -3.461   2.376  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.892  -3.731   0.686  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.204  -3.036   0.831  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.991  -2.573   2.539  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.005  -3.983   2.188  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.887  -2.014  -0.797  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.898  -0.325  -2.330  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.630   0.029  -2.099  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.492   0.740  -0.942  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.654  -1.452  -1.376  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.271   2.207   0.155  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   32
CONECT    3    4    5
CONECT    4   33   34   35
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   28   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   13   28
CONECT   13   14   41   42
CONECT   14   15   15   43
CONECT   15   16   28
CONECT   16   17   44   45
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   22   25
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48   49   50
CONECT   24   51   52   53
CONECT   25   26   27   54
CONECT   26   55   56   57
CONECT   27   58
CONECT   28   59
END

HMDB0247323
     RDKit          3D
Comfrey
 59 60  0  0  0  0  0  0  0  0999 V2000
    4.5260   -0.2372    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -1.6869    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -2.1940   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -3.6386   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.3164   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.8292   -1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.0377   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.9611   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    1.5609   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    2.9538   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.2390   -1.0981 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3281    3.1912   -1.5300 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2378    4.3076   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    3.8718    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.4772    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.8507    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.0568    1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.2141    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.8123    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.9636    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.0962    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.1295    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -2.9535    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.9684    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -1.4020   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -0.1784   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.0600   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.1142   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    0.2530    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    0.2362   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.1038    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -2.3705    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -3.9658   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -4.1623    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -3.9446   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.4461   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.6332   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.9272   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    3.6321   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    2.9102   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    5.2992   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    4.1801    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    4.5437    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.2374    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.6208    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.2322    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.7014    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -2.3426    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -3.4607    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -3.7308    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -3.0365    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -2.5725    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -3.9829    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.0136   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.3249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    0.0285   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.7398   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -1.4517   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.2073    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 15 28  1  0
 28  8  1  0
 28 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
M  CHG  2  11   1  12  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-({[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}methyl)-4-oxo-2,3,5,7a-tetrahydro-1H-4-pyrrolizin-1-yl 2-methylbut-2-enoic acid	HMDB
7-({[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}methyl)-4-oxo-2,3,5,7a-tetrahydro-1H-4λ⁵-pyrrolizin-1-yl 2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₀H₃₁NO₇

Average Molecular Weight

397.468

Monoisotopic Molecular Weight

397.210052342

IUPAC Name

7-({[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1-[(2-methylbut-2-enoyl)oxy]-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate

Traditional Name

1-{[(2,3-dihydroxy-2-isopropylbutanoyl)oxy]methyl}-7-[(2-methylbut-2-enoyl)oxy]-5,6,7,7a-tetrahydro-3H-pyrrolizin-4-ium-4-olate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12

InChI Identifier

InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3

InChI Key

MTHHNSCIBYQVSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Pyrrolizine
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
N-alkylpyrrolidine
Trialkyl amine oxide
Pyrrolidine
Pyrroline
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
N-oxide
Trisubstituted n-oxide
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	0.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	2.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.82 m³·mol⁻¹	ChemAxon
Polarizability	41.02 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M-2H]-	214.902	30932474
DeepCCS	[M+Na]+	190.175	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.5	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.3	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.0969 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1511.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	159.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	142.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	139.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	331.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	349.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	213.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	795.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	409.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1056.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	229.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	169.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	21.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Comfrey	CC=C(C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12	3670.0	Standard polar	33892256
Comfrey	CC=C(C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12	2524.5	Standard non polar	33892256
Comfrey	CC=C(C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12	2593.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-6922000000-600dbdb31086524ec85e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comfrey GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Symphytum

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Comfrey (HMDB0247323)

MOL for HMDB0247323 (Comfrey)

3D MOL for HMDB0247323 (Comfrey)

3D SDF for HMDB0247323 (Comfrey)

3D-SDF for HMDB0247323 (Comfrey)

PDB for HMDB0247323 (Comfrey)

3D PDB for HMDB0247323 (Comfrey)

SMILES for HMDB0247323 (Comfrey)

INCHI for HMDB0247323 (Comfrey)

Structure for HMDB0247323 (Comfrey)

3D Structure for HMDB0247323 (Comfrey)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra