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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:44 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029949

Secondary Accession Numbers

HMDB29949

Metabolite Identification

Common Name

Pangamic acid

Description

Pangamic acid is found in apricot. Pangamic acid is isolated from apricot kernel, also said to be present in cereals etc. Said to be a vitamin of significance in, inter alia, hypertension control Pangamic acid is also known as vitamin B15, but it is not widely accepted as a vitamin for it has not been shown to be essential in the human diet, and a deficiency in consumption of pangamic acid is not known to be associated with any disease. Pangamic acid is an ester derived from gluconic acid and dimethylglycine. It was first isolated by Ernst T. Krebs from apricot kernels, and has since been identified in some foods such as pulses. Also found in rice bran & apricot kernels

Structure

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


  Mrv0541 05061304552D          

 30 29  0  0  0  0            999 V2000
    3.8175   -4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -5.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -4.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0029949
     RDKit          3D
Pangamic acid
 70 69  0  0  0  0  0  0  0  0999 V2000
   -2.3693   -1.9271    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.2969    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -2.2834    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -0.8981    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.9077   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -2.9996   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.3912   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.3241   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.4720   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    1.5516   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -0.5022   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5042   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -0.3701   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.7936   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.6187   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.3770   -2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -1.0066   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.0195    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    0.0995    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.1546   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.4601    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    0.0727    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -1.5512    1.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.4997   -0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.3198   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0196   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    3.2122   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    2.1128    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    2.5876    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    1.4786    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.3553    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -2.9955    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.9849    3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.4055    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -2.0893    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -2.3372    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -3.3442    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -2.4084    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -3.2763   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -3.9511   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -2.9036   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.4896   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -2.2540   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.3007   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.0846   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.3596   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.4007   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.2343   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    0.6113    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -1.5415   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.2789   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.3803   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.8286    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    0.4625    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.8394   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -2.3304    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    1.5465   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.3350   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    3.6575   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    3.6888   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    3.3495   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    2.6518    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    4.2164   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    3.1132    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    3.1332    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.8372    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    3.4169    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    2.2283    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    0.7133    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.9487    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  5  7  1  0
  4  8  1  0
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  9 10  2  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END


  Mrv0541 05061304552D          

 30 29  0  0  0  0            999 V2000
    3.8175   -4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -5.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -4.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
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 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
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 23 14  1  0  0  0  0
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 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30  9  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029949

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)

> <INCHI_KEY>
RVSTWRHIGKXTLG-UHFFFAOYSA-N

> <FORMULA>
C20H40N2O8

> <MOLECULAR_WEIGHT>
436.5402

> <EXACT_MASS>
436.278466266

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.887061294543315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-2.245575002474613

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.591240665165422

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.659937937725824

> <JCHEM_PKA_STRONGEST_BASIC>
6.247197451119769

> <JCHEM_POLAR_SURFACE_AREA>
151

> <JCHEM_REFRACTIVITY>
110.44629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029949
     RDKit          3D
Pangamic acid
 70 69  0  0  0  0  0  0  0  0999 V2000
   -2.3693   -1.9271    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.2969    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -2.2834    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -0.8981    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.9077   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -2.9996   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.3912   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.3241   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.4720   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    1.5516   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -0.5022   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5042   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -0.3701   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.7936   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.6187   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.3770   -2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -1.0066   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.0195    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    0.0995    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.1546   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.4601    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    0.0727    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -1.5512    1.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.4997   -0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.3198   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0196   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    3.2122   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    2.1128    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    2.5876    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    1.4786    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.3553    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -2.9955    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.9849    3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.4055    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -2.0893    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -2.3372    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -3.3442    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -2.4084    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -3.2763   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -3.9511   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -2.9036   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.4896   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -2.2540   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.3007   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.0846   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.3596   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.4007   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.2343   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    0.6113    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -1.5415   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.2789   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.3803   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.8286    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    0.4625    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.8394   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -2.3304    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    1.5465   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.3350   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    3.6575   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    3.6888   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    3.3495   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    2.6518    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    4.2164   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    3.1132    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    3.1332    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.8372    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    3.4169    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    2.2283    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    0.7133    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.9487    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  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       7.126  -8.272   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.386  -5.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.277 -10.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.687  -9.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.802  -4.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.646  -3.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.208  -4.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.057  -2.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.642  -6.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.016  -7.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.167  -9.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.277  -4.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.687  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.751  -5.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.231  -5.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.341  -4.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.820  -5.069   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.427  -6.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.947  -6.991   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.537  -7.631   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.797  -5.069   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -1.382  -3.787   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.601  -7.204   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.971  -3.147   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.190  -6.564   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.410  -4.428   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.560  -2.506   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.578  -8.486   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.838  -5.923   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   13                                                            
CONECT    8   13                                                            
CONECT    9   14   30                                                       
CONECT   10    1    2   21                                                  
CONECT   11    3    4   21                                                  
CONECT   12    5    6   22                                                  
CONECT   13    7    8   22                                                  
CONECT   14    9   15   23                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   19   26                                                  
CONECT   18   20   21   22                                                  
CONECT   19   17   27   28                                                  
CONECT   20   18   29   30                                                  
CONECT   21   10   11   18                                                  
CONECT   22   12   13   18                                                  
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   19                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30    9   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0029949
HETATM    1  C1  UNL     1      -2.369  -1.927   2.555  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.419  -1.297   1.513  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.302  -2.283   1.417  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.083  -0.898   0.346  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.742  -1.908  -0.387  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.965  -3.000  -1.006  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.720  -1.391  -1.447  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.757   0.324  -0.286  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.375   0.472  -0.791  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.224   1.552  -0.617  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.312  -0.502  -1.451  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.605  -0.504  -1.966  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.689  -0.370  -0.951  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.639   0.794  -0.231  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.052  -0.619  -1.599  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.420   0.377  -2.466  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.083  -1.007  -0.587  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.552  -2.019   0.214  1.00  0.00           O  
HETATM   19  C13 UNL     1       5.548   0.099   0.304  1.00  0.00           C  
HETATM   20  O6  UNL     1       6.080   1.155  -0.428  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.634  -0.460   1.161  1.00  0.00           C  
HETATM   22  O7  UNL     1       7.769   0.073   1.116  1.00  0.00           O  
HETATM   23  O8  UNL     1       6.399  -1.551   1.995  1.00  0.00           O  
HETATM   24  N2  UNL     1      -2.458   1.500  -0.042  1.00  0.00           N  
HETATM   25  C15 UNL     1      -2.845   2.320  -1.132  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.842   3.020  -1.958  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.007   3.212  -0.713  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.460   2.113   1.227  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.139   2.588   1.770  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.353   1.479   2.267  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.298  -1.355   2.663  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.570  -2.995   2.253  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.806  -1.985   3.501  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.004  -0.406   2.073  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.484  -2.089   0.702  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.181  -2.337   2.455  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.644  -3.344   1.274  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.459  -2.408   0.361  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.375  -3.276  -2.038  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.172  -3.951  -0.438  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.880  -2.904  -1.042  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.238  -0.490  -1.134  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.442  -2.254  -1.613  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.205  -1.301  -2.431  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.264   0.085  -1.379  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.756   0.360  -2.687  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.725  -1.401  -2.616  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.541  -1.234  -0.228  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.417   0.611   0.703  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.904  -1.542  -2.242  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.212   1.279  -2.162  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.975  -1.380  -1.146  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.100  -2.829   0.099  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.768   0.462   1.005  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.433   0.839  -1.290  1.00  0.00           H  
HETATM   56  H26 UNL     1       7.029  -2.330   2.112  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.310   1.547  -1.880  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.288   2.335  -2.626  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.121   3.658  -1.424  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.447   3.689  -2.658  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.611   3.350  -1.675  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.624   2.652   0.011  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.715   4.216  -0.415  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.999   3.113   1.040  1.00  0.00           H  
HETATM   65  H35 UNL     1      -1.346   3.133   2.744  1.00  0.00           H  
HETATM   66  H36 UNL     1      -0.401   1.837   1.998  1.00  0.00           H  
HETATM   67  H37 UNL     1      -0.770   3.417   1.096  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.954   2.228   2.840  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.032   0.713   1.797  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.721   0.949   3.000  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    8
CONECT    5    6    7   38
CONECT    6   39   40   41
CONECT    7   42   43   44
CONECT    8    9   24   45
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   46   47
CONECT   13   14   15   48
CONECT   14   49
CONECT   15   16   17   50
CONECT   16   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   22   23
CONECT   23   56
CONECT   24   25   28
CONECT   25   26   27   57
CONECT   26   58   59   60
CONECT   27   61   62   63
CONECT   28   29   30   64
CONECT   29   65   66   67
CONECT   30   68   69   70
END

HMDB0029949
     RDKit          3D
Pangamic acid
 70 69  0  0  0  0  0  0  0  0999 V2000
   -2.3693   -1.9271    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.2969    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -2.2834    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -0.8981    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.9077   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -2.9996   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.3912   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.3241   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.4720   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    1.5516   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -0.5022   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5042   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -0.3701   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.7936   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.6187   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.3770   -2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -1.0066   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.0195    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    0.0995    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    1.1546   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.4601    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    0.0727    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -1.5512    1.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    1.4997   -0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.3198   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0196   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    3.2122   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    2.1128    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    2.5876    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    1.4786    2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.3553    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -2.9955    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.9849    3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.4055    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -2.0893    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -2.3372    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -3.3442    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -2.4084    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -3.2763   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -3.9511   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -2.9036   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.4896   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -2.2540   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.3007   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.0846   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.3596   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.4007   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.2343   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    0.6113    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -1.5415   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.2789   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.3803   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.8286    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    0.4625    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.8394   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -2.3304    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    1.5465   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.3350   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    3.6575   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    3.6888   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    3.3495   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    2.6518    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    4.2164   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    3.1132    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    3.1332    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.8372    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    3.4169    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    2.2283    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    0.7133    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.9487    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pangamate	Generator
6-(Bis(bis(isopropyl)amino)acetate)-D-gluconic acid	HMDB
D-Gluconic acid 6-bis(diisopropylamino)acetate	HMDB
D-Gluconic acid 6-bis[bis(1-methylethyl)amino]acetate, 9ci	HMDB
D-Gluconic acid, 6-(bis(1-methylethyl)amino)acetate)	HMDB
Dimethyl-amino-acetylgluconic acid	HMDB
Gluconic acid, 6-(bis(diisopropylamino)acetate)	HMDB
Vitamin b15	HMDB
Vitamin b15, 8ci	HMDB
6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoate	Generator
Calgam	MeSH
Calcium pangamate	MeSH
Pangamic acid	MeSH

Chemical Formula

C₂₀H₄₀N₂O₈

Average Molecular Weight

436.5402

Monoisotopic Molecular Weight

436.278466266

IUPAC Name

6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid

Traditional Name

6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

CAS Registry Number

11006-56-7

SMILES

CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)

InChI Key

RVSTWRHIGKXTLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Medium-chain hydroxy acid
Medium-chain fatty acid
Amino fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acyl
Fatty acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029949)
Cytoplasm (HMDB: HMDB0029949)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029949)

Source

Endogenous

Endogenous (HMDB: HMDB0029949)

Plant

Plant (HMDB: HMDB0029949)
Poaceae (HMDB: HMDB0029949)

Exogenous

Food

Food (HMDB: HMDB0029949)

Fruit

Drupe

Apricot (FooDB: FOOD00144)

Fruits (FooDB: FOOD00871)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0029949)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Hepatoprotective (HMDB: HMDB0029949)

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
Water Solubility	19.8 g/L	ALOGPS
logP	1.35	ALOGPS
logP	-2.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	110.45 m³·mol⁻¹	ChemAxon
Polarizability	45.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.307	31661259
DarkChem	[M-H]-	192.823	31661259
DeepCCS	[M+H]+	202.581	30932474
DeepCCS	[M-H]-	200.223	30932474
DeepCCS	[M-2H]-	234.191	30932474
DeepCCS	[M+Na]+	209.419	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	205.9	32859911
AllCCS	[M+Na]+	206.3	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	206.9	32859911
AllCCS	[M+HCOO]-	209.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.85 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4753 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	215.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1273.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	147.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	127.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.6 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	376.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	714.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	375.0 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	837.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	228.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	287.1 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	108.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pangamic acid	CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O	3816.5	Standard polar	33892256
Pangamic acid	CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O	2629.3	Standard non polar	33892256
Pangamic acid	CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O	2815.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pangamic acid,1TMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O)C(O)C(=O)O)N(C(C)C)C(C)C	2900.1	Semi standard non polar	33892256
Pangamic acid,1TMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O)C(O)C(=O)O)N(C(C)C)C(C)C	2908.6	Semi standard non polar	33892256
Pangamic acid,1TMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	2883.4	Semi standard non polar	33892256
Pangamic acid,1TMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2882.2	Semi standard non polar	33892256
Pangamic acid,1TMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2829.3	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(=O)O)N(C(C)C)C(C)C	2922.5	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #10	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2832.5	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	2900.2	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2893.6	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2845.8	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	2893.2	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #6	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2886.1	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #7	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2842.9	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #8	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2873.9	Semi standard non polar	33892256
Pangamic acid,2TMS,isomer #9	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2827.7	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	2861.8	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #10	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2790.8	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2844.9	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2810.0	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2835.6	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2808.4	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #6	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2811.4	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #7	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2826.0	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #8	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2787.7	Semi standard non polar	33892256
Pangamic acid,3TMS,isomer #9	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2799.1	Semi standard non polar	33892256
Pangamic acid,4TMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)N(C(C)C)C(C)C	2842.6	Semi standard non polar	33892256
Pangamic acid,4TMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2794.9	Semi standard non polar	33892256
Pangamic acid,4TMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2794.6	Semi standard non polar	33892256
Pangamic acid,4TMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2790.6	Semi standard non polar	33892256
Pangamic acid,4TMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2778.7	Semi standard non polar	33892256
Pangamic acid,5TMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N(C(C)C)C(C)C	2809.5	Semi standard non polar	33892256
Pangamic acid,1TBDMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(=O)O)N(C(C)C)C(C)C	3118.3	Semi standard non polar	33892256
Pangamic acid,1TBDMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O)N(C(C)C)C(C)C	3123.6	Semi standard non polar	33892256
Pangamic acid,1TBDMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	3100.4	Semi standard non polar	33892256
Pangamic acid,1TBDMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3096.2	Semi standard non polar	33892256
Pangamic acid,1TBDMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3053.0	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O)N(C(C)C)C(C)C	3339.2	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #10	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3255.8	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	3328.8	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3322.6	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3275.7	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	3320.4	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #6	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3328.7	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #7	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3283.0	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #8	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3289.5	Semi standard non polar	33892256
Pangamic acid,2TBDMS,isomer #9	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3259.6	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)N(C(C)C)C(C)C	3478.2	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #10	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3406.1	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3472.0	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3425.7	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3470.8	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3431.3	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #6	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3428.2	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #7	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3467.2	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #8	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3410.6	Semi standard non polar	33892256
Pangamic acid,3TBDMS,isomer #9	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3420.3	Semi standard non polar	33892256
Pangamic acid,4TBDMS,isomer #1	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(C)C)C(C)C	3678.0	Semi standard non polar	33892256
Pangamic acid,4TBDMS,isomer #2	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3620.4	Semi standard non polar	33892256
Pangamic acid,4TBDMS,isomer #3	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3621.6	Semi standard non polar	33892256
Pangamic acid,4TBDMS,isomer #4	CC(C)N(C(C)C)C(C(=O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3618.8	Semi standard non polar	33892256
Pangamic acid,4TBDMS,isomer #5	CC(C)N(C(C)C)C(C(=O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C)C(C)C	3612.7	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 - Pangamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cki-5925200000-3d322c19a76bea8a21f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pangamic acid GC-MS (3 TMS) - 70eV, Positive	splash10-01yc-8471339000-3e890a5c9c24bffe22d5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pangamic acid 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 - Pangamic acid 10V, Positive-QTOF	splash10-0170-2523900000-0ebba3999ac14fccf468	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 20V, Positive-QTOF	splash10-0pdi-9525100000-2654a6fe54f34e02187d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 40V, Positive-QTOF	splash10-0a6r-9250000000-ecbdbd769c3ee1212d0e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 10V, Negative-QTOF	splash10-052r-5393100000-ff5b2da9258112e6d09d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 20V, Negative-QTOF	splash10-0a4i-9373000000-65d257c9ac2c4d04a09d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 40V, Negative-QTOF	splash10-0a4i-8291000000-f79d84a651ac2caa299e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 10V, Positive-QTOF	splash10-000i-0000900000-99f4a7347079f506142c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 20V, Positive-QTOF	splash10-0frl-4418900000-c5036650be6e691d210d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 40V, Positive-QTOF	splash10-0zfr-9741000000-0968ab8413c49f865b93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 10V, Negative-QTOF	splash10-00kr-3233900000-7839064c20fef397aef0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 20V, Negative-QTOF	splash10-001i-1091000000-bbf9b322f8b5e1744846	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pangamic acid 40V, Negative-QTOF	splash10-0kai-9550000000-a93de280606f1bb51c5c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001228

KNApSAcK ID

Not Available

Chemspider ID

379963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pangamic acid

METLIN ID

Not Available

PubChem Compound

429581

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pangamic acid (HMDB0029949)

MOL for HMDB0029949 (Pangamic acid)

3D MOL for HMDB0029949 (Pangamic acid)

3D SDF for HMDB0029949 (Pangamic acid)

3D-SDF for HMDB0029949 (Pangamic acid)

PDB for HMDB0029949 (Pangamic acid)

3D PDB for HMDB0029949 (Pangamic acid)

SMILES for HMDB0029949 (Pangamic acid)

INCHI for HMDB0029949 (Pangamic acid)

Structure for HMDB0029949 (Pangamic acid)

3D Structure for HMDB0029949 (Pangamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra