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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-24 10:43:08 UTC

Update Date

2022-09-22 18:35:14 UTC

HMDB ID

HMDB0304559

Secondary Accession Numbers

None

Metabolite Identification

Common Name

pipecolic acid betaine

Description

pipecolic acid betaine belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. pipecolic acid betaine has been detected, but not quantified in, several different foods, such as teffs (Eragrostis tef), triticales (X Triticosecale rimpaui), hard wheats (Triticum durum), amaranths (Amaranthus), and oriental wheats (Triticum turanicum). This could make pipecolic acid betaine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on pipecolic acid betaine.

Structure

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


  Mrv1652308141918262D          

 31 34  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  1  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 18 21  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 15 25  1  6  0  0  0
 26 16  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 21  1  0  0  0  0
 30 13  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0304559
     RDKit          3D
pipecolic acid betaine
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8404   -0.6805    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.1999    0.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9646   -1.2644   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0775   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -0.3310   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.2474   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.4052    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.7535    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -2.7109   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -3.9822    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -4.3607    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -5.6363    2.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -3.3955    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.1462    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.2883    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.5296    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    2.1620    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    3.4611    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692    4.0920    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    4.1939   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    3.5824   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    4.3026   -1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    2.2544   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.5837   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    2.1349   -2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    0.6798   -1.6918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5188    1.9342   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.0121   -1.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5734    0.8235   -2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.2932   -0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4256   -0.7431   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.4232    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -0.9084    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.0875    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.2476    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.5564    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.4778   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -4.6858   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -5.8361    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -3.6777    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -1.4249    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.5941    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    3.5722    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    5.2094   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    4.0714   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.7844   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    2.2326   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -0.9252   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.3700   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.6799    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992   -0.5002    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 14  8  1  0
 23 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  4 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  1
 31 51  1  0
M  END


  Mrv1652308141918262D          

 31 34  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  1  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 18 21  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 15 25  1  6  0  0  0
 26 16  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 21  1  0  0  0  0
 30 13  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304559

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21?/m1/s1

> <INCHI_KEY>
SOSLMHZOJATCCP-VVTWGIOXSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.13089592641112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.2056399923333339

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869705133213711

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372348629689458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
105.75089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304559
     RDKit          3D
pipecolic acid betaine
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8404   -0.6805    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.1999    0.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9646   -1.2644   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0775   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -0.3310   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.2474   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.4052    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.7535    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -2.7109   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -3.9822    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -4.3607    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -5.6363    2.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -3.3955    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.1462    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.2883    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.5296    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    2.1620    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    3.4611    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692    4.0920    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    4.1939   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    3.5824   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    4.3026   -1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    2.2544   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.5837   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    2.1349   -2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    0.6798   -1.6918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5188    1.9342   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.0121   -1.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5734    0.8235   -2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.2932   -0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4256   -0.7431   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.4232    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -0.9084    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.0875    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.2476    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.5564    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.4778   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -4.6858   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -5.8361    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -3.6777    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -1.4249    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.5941    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    3.5722    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    5.2094   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    4.0714   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.7844   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    2.2326   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -0.9252   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.3700   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.6799    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992   -0.5002    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 14  8  1  0
 23 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  4 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  1
 31 51  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6   11   12                                                       
CONECT    7   11   13                                                       
CONECT    8    1   15   29                                                  
CONECT    9    2    3   19                                                  
CONECT   10    4    5   22                                                  
CONECT   11    6    7   23                                                  
CONECT   12    6   14   24                                                  
CONECT   13    7   14   30                                                  
CONECT   14   12   13   16                                                  
CONECT   15    8   17   25                                                  
CONECT   16   14   20   26                                                  
CONECT   17   15   18   27                                                  
CONECT   18   17   21   28                                                  
CONECT   19    9   20   30                                                  
CONECT   20   16   19   31                                                  
CONECT   21   18   29   31                                                  
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29    8   21                                                       
CONECT   30   13   19                                                       
CONECT   31   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0304559
HETATM    1  C1  UNL     1       2.840  -0.681   1.726  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.154  -1.200   0.313  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.965  -1.264  -0.348  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.390  -0.077  -0.712  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.149  -0.331  -1.372  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.974   0.247  -0.813  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.762  -0.405   0.036  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.608  -1.753   0.478  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.825  -2.711  -0.069  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.723  -3.982   0.485  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.405  -4.361   1.618  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.288  -5.636   2.154  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.207  -3.396   2.185  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.309  -2.146   1.645  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.807   0.288   0.518  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.049   1.530   0.178  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.153   2.162   0.729  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.448   3.461   0.403  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.569   4.092   0.967  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.698   4.194  -0.458  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.563   3.582  -1.040  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.801   4.303  -1.904  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.267   2.254  -0.702  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.186   1.584  -1.217  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.421   2.135  -2.014  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.279   0.680  -1.692  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.519   1.934  -1.156  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.639  -0.012  -1.767  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.573   0.823  -2.374  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.108  -0.293  -0.377  1.00  0.00           C  
HETATM   31  O10 UNL     1       5.426  -0.743  -0.333  1.00  0.00           O  
HETATM   32  H1  UNL     1       2.708   0.423   1.600  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.655  -0.908   2.422  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.863  -1.087   2.010  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.566  -2.248   0.427  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.214   0.556   0.176  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.286  -2.478  -0.984  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.076  -4.686  -0.014  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.822  -5.836   2.989  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.761  -3.678   3.092  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.969  -1.425   2.151  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.770   1.594   1.422  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.146   3.572   1.611  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.905   5.209  -0.730  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.012   4.071  -2.390  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.837   0.784  -2.680  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.430   2.233  -1.403  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.560  -0.925  -2.378  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.030   0.370  -3.131  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.106   0.680   0.171  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.799  -0.500   0.554  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4
CONECT    4    5   26   36
CONECT    5    6
CONECT    6    7    7   24
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   12   39
CONECT   13   14   14   40
CONECT   14   41
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   42
CONECT   18   19   20   20
CONECT   19   43
CONECT   20   21   44
CONECT   21   22   23   23
CONECT   22   45
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   28   46
CONECT   27   47
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   50
CONECT   31   51
END

HMDB0304559
     RDKit          3D
pipecolic acid betaine
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8404   -0.6805    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.1999    0.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9646   -1.2644   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0775   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -0.3310   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.2474   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.4052    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.7535    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -2.7109   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -3.9822    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -4.3607    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -5.6363    2.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -3.3955    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.1462    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.2883    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.5296    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    2.1620    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    3.4611    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692    4.0920    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    4.1939   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    3.5824   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    4.3026   -1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    2.2544   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.5837   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    2.1349   -2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    0.6798   -1.6918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5188    1.9342   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.0121   -1.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5734    0.8235   -2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.2932   -0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4256   -0.7431   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.4232    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -0.9084    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.0875    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.2476    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.5564    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.4778   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -4.6858   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -5.8361    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -3.6777    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -1.4249    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.5941    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    3.5722    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    5.2094   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    4.0714   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.7844   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    2.2326   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -0.9252   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.3700   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.6799    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992   -0.5002    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 14  8  1  0
 23 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  4 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  1
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pipecolate betaine	Generator
Kaempferol 3-O-alpha-rhamnoside	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.381

Monoisotopic Molecular Weight

432.105646844

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21?/m1/s1

InChI Key

SOSLMHZOJATCCP-VVTWGIOXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304559)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

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	1.48	ALOGPS
logP	1.21	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.75 m³·mol⁻¹	ChemAxon
Polarizability	41.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	200.501	32859911
AllCCS	[M+H-H2O]+	197.909	32859911
AllCCS	[M+Na]+	203.57	32859911
AllCCS	[M+NH4]+	202.887	32859911
AllCCS	[M-H]-	198.638	32859911
AllCCS	[M+Na-2H]-	198.782	32859911
AllCCS	[M+HCOO]-	199.096	32859911
DeepCCS	[M+H]+	191.898	30932474
DeepCCS	[M-H]-	189.502	30932474
DeepCCS	[M-2H]-	222.732	30932474
DeepCCS	[M+Na]+	198.102	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8929 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2062.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	421.7 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	385.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	232.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	687.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	414.1 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	1348.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	327.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.2 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	117.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pipecolic acid betaine 10V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pipecolic acid betaine 20V, Positive-QTOF	splash10-001i-0000900000-79f1f1320d1261241201	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pipecolic acid betaine 40V, Positive-QTOF	splash10-0udi-1901400000-21936e8358041c3da954	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pipecolic acid betaine 10V, Negative-QTOF	splash10-001i-0000900000-14577e71d57aee3c040a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pipecolic acid betaine 20V, Negative-QTOF	splash10-0f89-0300900000-595fe4f85be7fec14af8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pipecolic acid betaine 40V, Negative-QTOF	splash10-0uec-2910200000-e575142d2a72f3f47522	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB093496

KNApSAcK ID

C00005140

Chemspider ID

18583422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22838616

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

Not Available

Showing metabocard for pipecolic acid betaine (HMDB0304559)

MOL for HMDB0304559 (pipecolic acid betaine)

3D MOL for HMDB0304559 (pipecolic acid betaine)

3D SDF for HMDB0304559 (pipecolic acid betaine)

3D-SDF for HMDB0304559 (pipecolic acid betaine)

PDB for HMDB0304559 (pipecolic acid betaine)

3D PDB for HMDB0304559 (pipecolic acid betaine)

SMILES for HMDB0304559 (pipecolic acid betaine)

INCHI for HMDB0304559 (pipecolic acid betaine)

Structure for HMDB0304559 (pipecolic acid betaine)

3D Structure for HMDB0304559 (pipecolic acid betaine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra