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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:24 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030199

Secondary Accession Numbers

HMDB30199

Metabolite Identification

Common Name

Frangulanine

Description

Frangulanine, also known as ceanothamine a or daechuine S2, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Frangulanine.

Structure

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


  Mrv0541 05061305042D          

 36 37  0  0  0  0            999 V2000
    4.5257   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    3.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    3.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -2.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  2  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 15  1  0  0  0  0
 29 26  2  0  0  0  0
 30 22  1  0  0  0  0
 30 27  2  0  0  0  0
 31 23  1  0  0  0  0
 31 28  2  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END

HMDB0030199
     RDKit          3D
Frangulanine
 80 81  0  0  0  0  0  0  0  0999 V2000
    5.3236    1.3824    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.9642    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    1.0735    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    1.0628    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.3310   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.3872   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.5066   -1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.5005    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -1.3874   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.9851    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.5001    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2589    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    0.7668   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    2.0866    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.4290    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.4531    2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    3.7615    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.9421   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    1.6722   -1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    0.5151   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.1308    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -1.3815   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -2.0856   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.8754   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -2.3928   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.1127   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -3.3585    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -2.8334    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -3.6218   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.8116   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.3073   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -2.6708    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.3543   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.5682   -1.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    2.7497   -2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    0.4748   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.3124    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.4503    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    1.9611    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    2.0063   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.9717    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4301    1.1490    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9525    2.3326   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.4331   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6720    1.9147    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.5819    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.1025    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.2481    2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    4.3575    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    3.5535    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.2858   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109    0.1504    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710   -1.6089   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -1.3378   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -2.1530   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.9673    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -3.1840    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.0162    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -4.3973   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.0118    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -3.4503    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.1814   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -2.4969   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -4.2648   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -3.4602   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.5864   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    3.3572   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    3.4840   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8074   -0.4534   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
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 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END


  Mrv0541 05061305042D          

 36 37  0  0  0  0            999 V2000
    4.5257   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2402    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9547   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -2.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0  0  0  0
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 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 15  1  0  0  0  0
 29 26  2  0  0  0  0
 30 22  1  0  0  0  0
 30 27  2  0  0  0  0
 31 23  1  0  0  0  0
 31 28  2  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030199

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N(C)C)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-

> <INCHI_KEY>
ULQXKOIGVXLOOC-PFONDFGASA-N

> <FORMULA>
C28H44N4O4

> <MOLECULAR_WEIGHT>
500.6734

> <EXACT_MASS>
500.336255916

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.0627260966501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentimidic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.0492142942098472

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.698249210884647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8188839401202643

> <JCHEM_PKA_STRONGEST_BASIC>
8.864406779502195

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
143.3363

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030199
     RDKit          3D
Frangulanine
 80 81  0  0  0  0  0  0  0  0999 V2000
    5.3236    1.3824    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.9642    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    1.0735    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    1.0628    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.3310   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.3872   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.5066   -1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.5005    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -1.3874   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.9851    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.5001    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2589    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    0.7668   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    2.0866    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.4290    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.4531    2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    3.7615    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.9421   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    1.6722   -1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    0.5151   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.1308    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -1.3815   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -2.0856   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.8754   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -2.3928   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.1127   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -3.3585    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -2.8334    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -3.6218   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.8116   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.3073   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -2.6708    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.3543   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.5682   -1.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    2.7497   -2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    0.4748   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.3124    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.4503    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    1.9611    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    2.0063   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.9717    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.0210    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.9832    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    1.1490    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    0.2055    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    2.3326   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.4331   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.1310   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.0300    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    0.5932   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    2.8780   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    2.0872    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    2.6214    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.9147    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.5819    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.1025    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.2481    2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    4.3575    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    3.5535    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.2858   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109    0.1504    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710   -1.6089   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -1.3378   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -2.1530   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.9673    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -3.1840    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.0162    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -4.3973   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.0118    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -3.4503    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.1814   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -2.4969   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -4.2648   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -3.4602   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.5864   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    3.3572   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    3.4840   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.7421   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    0.2161   -3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.4534   -1.9593 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  5 34  1  0
 34 35  1  0
 34 36  1  0
 30  9  1  0
 28 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  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       8.448  -6.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.652   0.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.097   0.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.073  -0.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.496  -1.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.448  -3.483   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.783  -3.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.449  -5.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.782  -5.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.556   5.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.956   4.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.884   4.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.284   3.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.479   6.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.078   6.936   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.711   2.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.153   1.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.607  -0.685   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.782  -4.253   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.092   6.040   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.748   3.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.212   3.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.782   0.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.115  -3.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.251   0.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.217   4.661   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.299   0.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.115  -1.943   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.456   6.092   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      12.520   1.671   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       9.782  -1.173   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      12.449  -4.253   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      14.712   5.032   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.962  -0.680   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.504  -1.393   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.930   1.595   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7   32                                                            
CONECT    8   32                                                            
CONECT    9    1   19                                                       
CONECT   10   12   20                                                       
CONECT   11   13   20                                                       
CONECT   12   10   21                                                       
CONECT   13   11   21                                                       
CONECT   14   15   20                                                       
CONECT   15   14   29                                                       
CONECT   16   17   22                                                       
CONECT   17    2    3   16                                                  
CONECT   18    4    5   25                                                  
CONECT   19    6    9   24                                                  
CONECT   20   10   11   14                                                  
CONECT   21   12   13   36                                                  
CONECT   22   16   26   30                                                  
CONECT   23   25   27   31                                                  
CONECT   24   19   28   32                                                  
CONECT   25   18   23   36                                                  
CONECT   26   22   29   33                                                  
CONECT   27   23   30   34                                                  
CONECT   28   24   31   35                                                  
CONECT   29   15   26                                                       
CONECT   30   22   27                                                       
CONECT   31   23   28                                                       
CONECT   32    7    8   24                                                  
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0030199
HETATM    1  C1  UNL     1       5.324   1.382   1.920  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.506   1.964   0.749  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.329   1.074   0.526  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.526   1.063   1.817  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.491   1.331  -0.661  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.352   0.387  -0.808  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.626   0.507  -1.996  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.986  -0.501   0.031  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.164  -1.387  -0.212  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.185  -0.985   0.785  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.961  -1.500   2.083  1.00  0.00           O  
HETATM   12  N2  UNL     1      -2.208  -0.259   0.637  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.534   0.767  -0.254  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.073   2.087   0.333  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.689   2.429   1.636  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.438   1.453   2.739  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.065   3.761   2.076  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.946   0.942  -0.683  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.965   1.672  -1.927  1.00  0.00           O  
HETATM   20  N3  UNL     1      -4.872   0.515  -0.037  1.00  0.00           N  
HETATM   21  C15 UNL     1      -6.085  -0.131   0.055  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.151  -1.382  -0.555  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.827  -2.086  -0.641  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.984  -1.875  -1.703  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.649  -2.393  -1.715  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.187  -3.113  -0.656  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.981  -3.359   0.408  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.313  -2.833   0.403  1.00  0.00           C  
HETATM   29  O4  UNL     1      -0.839  -3.622  -0.613  1.00  0.00           O  
HETATM   30  C23 UNL     1       0.178  -2.812  -0.014  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.512  -3.307  -0.377  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.670  -2.671   0.359  1.00  0.00           C  
HETATM   33  C26 UNL     1       1.767  -3.354  -1.871  1.00  0.00           C  
HETATM   34  N4  UNL     1       3.101   1.568  -1.915  1.00  0.00           N  
HETATM   35  C27 UNL     1       3.878   2.750  -2.070  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.787   0.475  -2.522  1.00  0.00           C  
HETATM   37  H1  UNL     1       5.535   0.312   1.722  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.690   1.450   2.823  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.267   1.961   2.037  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.227   2.006  -0.100  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.189   2.972   1.031  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.729   0.021   0.428  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.789   1.983   2.378  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.430   1.149   1.641  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.735   0.206   2.457  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.953   2.333  -0.421  1.00  0.00           H  
HETATM   47  H11 UNL     1       0.432   1.433  -2.345  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.607  -1.131  -1.208  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.299  -1.030   2.718  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.943   0.593  -1.212  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.374   2.878  -0.401  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.980   2.087   0.366  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.772   2.621   1.554  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.672   1.915   3.744  1.00  0.00           H  
HETATM   55  H19 UNL     1      -3.116   0.582   2.661  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.411   1.102   2.815  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.772   4.248   2.745  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.870   4.358   1.150  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.120   3.553   2.646  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.528   1.286  -2.734  1.00  0.00           H  
HETATM   61  H25 UNL     1      -7.011   0.150   0.541  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.171  -1.609  -0.850  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.086  -1.338  -2.694  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.104  -2.153  -2.678  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.767  -3.967   1.344  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.751  -3.184   1.383  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.046  -3.016   1.095  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.530  -4.397  -0.067  1.00  0.00           H  
HETATM   69  H33 UNL     1       2.382  -2.012   1.184  1.00  0.00           H  
HETATM   70  H34 UNL     1       3.330  -3.450   0.853  1.00  0.00           H  
HETATM   71  H35 UNL     1       3.308  -2.181  -0.420  1.00  0.00           H  
HETATM   72  H36 UNL     1       1.366  -2.497  -2.413  1.00  0.00           H  
HETATM   73  H37 UNL     1       1.298  -4.265  -2.333  1.00  0.00           H  
HETATM   74  H38 UNL     1       2.856  -3.460  -2.015  1.00  0.00           H  
HETATM   75  H39 UNL     1       4.940   2.586  -2.346  1.00  0.00           H  
HETATM   76  H40 UNL     1       3.480   3.357  -2.962  1.00  0.00           H  
HETATM   77  H41 UNL     1       3.821   3.484  -1.246  1.00  0.00           H  
HETATM   78  H42 UNL     1       4.874   0.742  -2.688  1.00  0.00           H  
HETATM   79  H43 UNL     1       3.421   0.216  -3.548  1.00  0.00           H  
HETATM   80  H44 UNL     1       3.807  -0.453  -1.959  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    5   42
CONECT    4   43   44   45
CONECT    5    6   34   46
CONECT    6    7    8    8
CONECT    7   47
CONECT    8    9
CONECT    9   10   30   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   13
CONECT   13   14   18   50
CONECT   14   15   51   52
CONECT   15   16   17   53
CONECT   16   54   55   56
CONECT   17   57   58   59
CONECT   18   19   20   20
CONECT   19   60
CONECT   20   21
CONECT   21   22   22   61
CONECT   22   23   62
CONECT   23   24   24   28
CONECT   24   25   63
CONECT   25   26   26   64
CONECT   26   27   29
CONECT   27   28   28   65
CONECT   28   66
CONECT   29   30
CONECT   30   31   67
CONECT   31   32   33   68
CONECT   32   69   70   71
CONECT   33   72   73   74
CONECT   34   35   36
CONECT   35   75   76   77
CONECT   36   78   79   80
END

HMDB0030199
     RDKit          3D
Frangulanine
 80 81  0  0  0  0  0  0  0  0999 V2000
    5.3236    1.3824    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.9642    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    1.0735    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    1.0628    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.3310   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.3872   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.5066   -1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.5005    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -1.3874   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.9851    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.5001    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2589    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    0.7668   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    2.0866    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.4290    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.4531    2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    3.7615    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.9421   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    1.6722   -1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    0.5151   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.1308    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -1.3815   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -2.0856   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.8754   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -2.3928   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.1127   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -3.3585    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -2.8334    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -3.6218   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.8116   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.3073   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -2.6708    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.3543   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.5682   -1.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    2.7497   -2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    0.4748   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.3124    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.4503    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    1.9611    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    2.0063   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.9717    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.0210    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.9832    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    1.1490    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    0.2055    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    2.3326   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.4331   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.1310   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.0300    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    0.5932   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    2.8780   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    2.0872    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    2.6214    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.9147    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.5819    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.1025    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.2481    2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    4.3575    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    3.5535    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.2858   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109    0.1504    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710   -1.6089   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -1.3378   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -2.1530   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.9673    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -3.1840    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.0162    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -4.3973   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.0118    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -3.4503    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.1814   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -2.4969   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -4.2648   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -3.4602   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.5864   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    3.3572   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    3.4840   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.7421   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    0.2161   -3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.4534   -1.9593 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  5 34  1  0
 34 35  1  0
 34 36  1  0
 30  9  1  0
 28 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Dimethylamino)-3-methyl-N-[3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]pentanamide, 9ci	HMDB
Ceanothamine a	HMDB
Daechuine S2	HMDB
N-[(10Z)-5,8-Dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentanimidate	HMDB
Frangulanine	MeSH

Chemical Formula

C₂₈H₄₄N₄O₄

Average Molecular Weight

500.6734

Monoisotopic Molecular Weight

500.336255916

IUPAC Name

(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentimidic acid

Traditional Name

(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentimidic acid

CAS Registry Number

25350-22-5

SMILES

CCC(C)C(N(C)C)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C

InChI Identifier

InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-

InChI Key

ULQXKOIGVXLOOC-PFONDFGASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alkyl aryl ether
N-acyl-amine
Fatty amide
Fatty acyl
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030199)

Cellular substructure

Membrane (HMDB: HMDB0030199)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030199)

Source

Endogenous

Endogenous (HMDB: HMDB0030199)

Plant

Plant (HMDB: HMDB0030199)

Exogenous

Food

Food (HMDB: HMDB0030199)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	276 - 279 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.56 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0072 g/L	ALOGPS
logP	3.8	ALOGPS
logP	3.05	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.24 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.34 m³·mol⁻¹	ChemAxon
Polarizability	55.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	226.322	30932474
DeepCCS	[M-H]-	223.927	30932474
DeepCCS	[M-2H]-	256.811	30932474
DeepCCS	[M+Na]+	232.235	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	226.4	32859911
AllCCS	[M+NH4]+	229.3	32859911
AllCCS	[M+Na]+	229.8	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	220.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Frangulanine	CCC(C)C(N(C)C)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C	4198.6	Standard polar	33892256
Frangulanine	CCC(C)C(N(C)C)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C	3521.7	Standard non polar	33892256
Frangulanine	CCC(C)C(N(C)C)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C	3397.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Frangulanine,1TMS,isomer #1	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)C	3351.6	Semi standard non polar	33892256
Frangulanine,1TMS,isomer #2	CCC(C)C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)C	3401.2	Semi standard non polar	33892256
Frangulanine,1TMS,isomer #3	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)C	3376.9	Semi standard non polar	33892256
Frangulanine,2TMS,isomer #1	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)C	3284.2	Semi standard non polar	33892256
Frangulanine,2TMS,isomer #2	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)C	3289.7	Semi standard non polar	33892256
Frangulanine,2TMS,isomer #3	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)C	3344.2	Semi standard non polar	33892256
Frangulanine,3TMS,isomer #1	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)C	3291.3	Semi standard non polar	33892256
Frangulanine,1TBDMS,isomer #1	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C)N(C)C	3541.7	Semi standard non polar	33892256
Frangulanine,1TBDMS,isomer #2	CCC(C)C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)C	3569.2	Semi standard non polar	33892256
Frangulanine,1TBDMS,isomer #3	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)C	3558.1	Semi standard non polar	33892256
Frangulanine,2TBDMS,isomer #1	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C)N(C)C	3640.0	Semi standard non polar	33892256
Frangulanine,2TBDMS,isomer #2	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C)N(C)C	3636.0	Semi standard non polar	33892256
Frangulanine,2TBDMS,isomer #3	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)C	3666.4	Semi standard non polar	33892256
Frangulanine,3TBDMS,isomer #1	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C)N(C)C	3781.1	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 - Frangulanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-9300200000-e79d2fd28e9e6648165b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Frangulanine GC-MS (2 TMS) - 70eV, Positive	splash10-0bt9-9300002000-28c04d045f8b060ee374	2017-10-06	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 - Frangulanine 10V, Positive-QTOF	splash10-114i-0509370000-2a4a9b8fe261b80a9618	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 20V, Positive-QTOF	splash10-08fr-4809000000-306ac7b273887873a3b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 40V, Positive-QTOF	splash10-0cka-9102000000-e2377b3e1a050d5e6494	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 10V, Negative-QTOF	splash10-0002-0101900000-d6357db6a82d431d3158	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 20V, Negative-QTOF	splash10-0a4j-1305900000-ce612174b3f0176d0008	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 40V, Negative-QTOF	splash10-0btc-8409000000-425602382ba3185399e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 10V, Negative-QTOF	splash10-0a4j-0009700000-d64303c8bc9b85499e05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 20V, Negative-QTOF	splash10-0a4j-0009200000-9213bf40c5dc768a4b60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 40V, Negative-QTOF	splash10-0a4i-2019000000-fc0ec1045717ff9c42b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 10V, Positive-QTOF	splash10-0udi-0000090000-714375b6bd04706159a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 20V, Positive-QTOF	splash10-0udi-2303290000-96fac2404794e400d58e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Frangulanine 40V, Positive-QTOF	splash10-114j-5209000000-f64f73da7e736567f0be	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817861

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 Frangulanine (HMDB0030199)

MOL for HMDB0030199 (Frangulanine)

3D MOL for HMDB0030199 (Frangulanine)

3D SDF for HMDB0030199 (Frangulanine)

3D-SDF for HMDB0030199 (Frangulanine)

PDB for HMDB0030199 (Frangulanine)

3D PDB for HMDB0030199 (Frangulanine)

SMILES for HMDB0030199 (Frangulanine)

INCHI for HMDB0030199 (Frangulanine)

Structure for HMDB0030199 (Frangulanine)

3D Structure for HMDB0030199 (Frangulanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra