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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:49 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029342

Secondary Accession Numbers

HMDB29342

Metabolite Identification

Common Name

Ceanothine E

Description

Ceanothine E 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 very few articles have been published on Ceanothine E.

Structure

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


  Mrv0541 05061304442D          

 42 45  0  0  0  0            999 V2000
    6.0690   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -3.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -6.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -6.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -4.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -5.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9073   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.8783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -2.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -3.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -2.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 20 19  2  0  0  0  0
 23  1  1  0  0  0  0
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 27 18  1  0  0  0  0
 28 21  1  0  0  0  0
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 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
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 37 30  1  0  0  0  0
 37 33  2  0  0  0  0
 38  3  1  0  0  0  0
 38  4  1  0  0  0  0
 38 29  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 27  1  0  0  0  0
 42 31  1  0  0  0  0
M  END

HMDB0029342
     RDKit          3D
Ceanothine E
 82 85  0  0  0  0  0  0  0  0999 V2000
   -2.3561    3.1445   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    2.9208    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    4.0898    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.6730    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    0.3863    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.2176   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.0358   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.7222   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -0.8604   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.1517   -0.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0958    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.3474    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.8485    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.0805   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.8156   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    3.2079   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.9402   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    3.3632   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    1.9863   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.1948   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.2402    1.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.2502    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -1.0050    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0063   -3.2389   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
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  6  7  2  0
  7  8  1  0
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 13 21  1  0
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 33 76  1  0
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 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 42 82  1  0
M  END


  Mrv0541 05061304442D          

 42 45  0  0  0  0            999 V2000
    6.0690   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5447   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.8783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -2.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -3.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -2.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 20 19  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 21  1  0  0  0  0
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 25 22  1  0  0  0  0
 26 13  2  0  0  0  0
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 27 17  2  0  0  0  0
 27 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 20  1  0  0  0  0
 35 32  2  0  0  0  0
 36 28  1  0  0  0  0
 36 34  2  0  0  0  0
 37 30  1  0  0  0  0
 37 33  2  0  0  0  0
 38  3  1  0  0  0  0
 38  4  1  0  0  0  0
 38 29  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 27  1  0  0  0  0
 42 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029342

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1\N=C(O)/C(\N=C(/O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/N=C1/O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N4O4/c1-23(2)21-28-32(39)35-20-19-24-15-17-27(18-16-24)42-31(26-13-9-6-10-14-26)30(34(41)36-28)37-33(40)29(38(3)4)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-

> <INCHI_KEY>
KCFAADIKGBVBFW-VXPUYCOJSA-N

> <FORMULA>
C34H40N4O4

> <MOLECULAR_WEIGHT>
568.7058

> <EXACT_MASS>
568.304955788

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.59634835303578

> <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-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropimidic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.006970438780471

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.58923446832014

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6681043800362647

> <JCHEM_PKA_STRONGEST_BASIC>
8.5569627649726

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
165.2271

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029342
     RDKit          3D
Ceanothine E
 82 85  0  0  0  0  0  0  0  0999 V2000
   -2.3561    3.1445   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    2.9208    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    4.0898    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.6730    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    0.3863    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.2176   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.0358   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.7222   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -0.8604   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.1517   -0.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0958    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.3474    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.8485    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.0805   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.8156   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    3.2079   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.9402   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    3.3632   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    1.9863   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.1948   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.2402    1.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.2502    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -1.0050    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424   -2.3041   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -2.9855   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -3.4130   -2.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -4.0503   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -4.2811   -2.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -3.8663   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -3.2389   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -3.0912   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -2.6286   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -2.7895    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -2.3028    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -1.6513   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -1.5192   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.0096   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -0.9194   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    0.3750    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.6408    0.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    0.3286    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.1912    2.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    2.8226   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    2.7673   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    4.2654   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    3.0303    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    4.9255    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    4.4817    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    3.7311    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.5692    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.6926    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.4128    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.4931   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.9071   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -1.1030    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.8858    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.1519   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.6798   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    3.6646   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    5.0178   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    3.9566   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5264   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    0.1045   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.8043    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.7691    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    0.7250    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.8004    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.0757    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.2817    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -2.4064    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -3.2580   -3.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -4.3929   -4.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -4.7787   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006   -4.0394   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -2.9191    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.3190    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.6146    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -1.1010   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -1.8305   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -1.1155   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2121    1.1095    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.0897    3.0933 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
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 19 20  2  0
 13 21  1  0
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  9 24  1  0
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 41  5  1  0
 20 15  1  0
 30 25  1  0
 37 32  1  0
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  3 48  1  0
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  4 50  1  0
  4 51  1  0
  5 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
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 38 80  1  0
 39 81  1  0
 42 82  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      11.329  -0.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.226  -2.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.238  -5.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.833  -8.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.464 -12.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.281  -8.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.428 -11.257   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.942 -12.225   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.659  -8.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.997  -7.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.869  -9.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.383 -10.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.752  -6.467   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.090  -6.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.611  -0.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.044   0.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.415  -1.714   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.205  -1.403   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.490   2.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.938   2.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.856   0.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.788  -8.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.804  -1.091   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.451   0.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.347  -9.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.467  -5.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.017  -2.401   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.331  -0.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.752  -6.952   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.113  -3.848   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.560  -4.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.756   1.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.193  -5.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.402  -2.978   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       5.528   2.458   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       7.192  -1.639   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       5.671  -5.283   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       9.274  -7.186   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       8.015   2.287   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.432  -4.536   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.524  -4.033   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.036  -3.660   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   38                                                            
CONECT    4   38                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   25                                                       
CONECT   12    8   25                                                       
CONECT   13    9   26                                                       
CONECT   14   10   26                                                       
CONECT   15   17   24                                                       
CONECT   16   18   24                                                       
CONECT   17   15   27                                                       
CONECT   18   16   27                                                       
CONECT   19   20   24                                                       
CONECT   20   19   35                                                       
CONECT   21   23   28                                                       
CONECT   22   25   29                                                       
CONECT   23    1    2   21                                                  
CONECT   24   15   16   19                                                  
CONECT   25   11   12   22                                                  
CONECT   26   13   14   31                                                  
CONECT   27   17   18   42                                                  
CONECT   28   21   32   36                                                  
CONECT   29   22   33   38                                                  
CONECT   30   31   34   37                                                  
CONECT   31   26   30   42                                                  
CONECT   32   28   35   39                                                  
CONECT   33   29   37   40                                                  
CONECT   34   30   36   41                                                  
CONECT   35   20   32                                                       
CONECT   36   28   34                                                       
CONECT   37   30   33                                                       
CONECT   38    3    4   29                                                  
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   27   31                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0029342
HETATM    1  C1  UNL     1      -2.356   3.144  -0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.838   2.921   1.305  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.342   4.090   2.165  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.369   1.673   1.951  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.800   0.386   1.217  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.380   0.218  -0.056  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.596  -0.036  -0.941  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.912   0.722  -2.163  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.416  -0.860  -1.196  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.812  -0.152  -0.828  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.215   0.096   0.349  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.420  -0.347   1.387  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.506   0.849   0.586  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.204   1.081  -0.712  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.476   1.816  -0.615  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.398   3.208  -0.647  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.547   3.940  -0.568  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.790   3.363  -0.458  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.827   1.986  -0.430  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.700   1.195  -0.506  1.00  0.00           C  
HETATM   21  N3  UNL     1       3.235   0.240   1.619  1.00  0.00           N  
HETATM   22  C17 UNL     1       2.674   0.250   2.930  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.871  -1.005   1.335  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.342  -2.304  -0.877  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.809  -2.985  -1.532  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.711  -3.413  -2.855  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.774  -4.050  -3.461  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.955  -4.281  -2.780  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.070  -3.866  -1.474  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.006  -3.239  -0.897  1.00  0.00           C  
HETATM   31  O3  UNL     1      -1.467  -3.091  -1.148  1.00  0.00           O  
HETATM   32  C26 UNL     1      -2.806  -2.629  -0.979  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.396  -2.790   0.218  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.718  -2.303   0.447  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.456  -1.651  -0.529  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.822  -1.519  -1.756  1.00  0.00           C  
HETATM   37  C31 UNL     1      -3.504  -2.010  -1.968  1.00  0.00           C  
HETATM   38  C32 UNL     1      -6.743  -0.919  -0.213  1.00  0.00           C  
HETATM   39  C33 UNL     1      -6.456   0.375   0.245  1.00  0.00           C  
HETATM   40  N4  UNL     1      -5.242   0.641   0.835  1.00  0.00           N  
HETATM   41  C34 UNL     1      -4.288   0.329   1.531  1.00  0.00           C  
HETATM   42  O4  UNL     1      -4.357  -0.191   2.888  1.00  0.00           O  
HETATM   43  H1  UNL     1      -3.106   2.823  -0.859  1.00  0.00           H  
HETATM   44  H2  UNL     1      -1.350   2.767  -0.289  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.298   4.265  -0.243  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.942   3.030   1.273  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.071   4.925   2.177  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.379   4.482   1.762  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.124   3.731   3.208  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.743   1.569   2.996  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.266   1.693   1.974  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.267  -0.413   1.845  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.328   1.493  -2.396  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.229  -0.907  -2.358  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.583  -1.103   1.999  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.172   1.886   0.943  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.380   0.152  -1.293  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.502   1.680  -1.353  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.408   3.665  -0.735  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.476   5.018  -0.595  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.700   3.957  -0.397  1.00  0.00           H  
HETATM   62  H20 UNL     1       7.801   1.526  -0.344  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.764   0.104  -0.488  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.549  -0.804   3.266  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.707   0.769   2.942  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.410   0.725   3.628  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.296  -1.800   1.887  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.904  -1.076   1.765  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.842  -1.282   0.273  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.188  -2.406   0.209  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.196  -3.258  -3.440  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.734  -4.393  -4.478  1.00  0.00           H  
HETATM   73  H31 UNL     1       3.810  -4.779  -3.225  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.001  -4.039  -0.913  1.00  0.00           H  
HETATM   75  H33 UNL     1       2.101  -2.919   0.132  1.00  0.00           H  
HETATM   76  H34 UNL     1      -2.980  -3.319   1.152  1.00  0.00           H  
HETATM   77  H35 UNL     1      -4.893  -2.615   1.512  1.00  0.00           H  
HETATM   78  H36 UNL     1      -5.072  -1.101  -2.756  1.00  0.00           H  
HETATM   79  H37 UNL     1      -3.154  -1.831  -3.037  1.00  0.00           H  
HETATM   80  H38 UNL     1      -7.789  -1.116  -0.241  1.00  0.00           H  
HETATM   81  H39 UNL     1      -7.212   1.109   0.089  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.951  -1.090   3.093  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5   50   51
CONECT    5    6   41   52
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   53
CONECT    9   10   24   54
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   55
CONECT   13   14   21   56
CONECT   14   15   57   58
CONECT   15   16   16   20
CONECT   16   17   59
CONECT   17   18   18   60
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   63
CONECT   21   22   23
CONECT   22   64   65   66
CONECT   23   67   68   69
CONECT   24   25   31   70
CONECT   25   26   26   30
CONECT   26   27   71
CONECT   27   28   28   72
CONECT   28   29   73
CONECT   29   30   30   74
CONECT   30   75
CONECT   31   32
CONECT   32   33   33   37
CONECT   33   34   76
CONECT   34   35   35   77
CONECT   35   36   38
CONECT   36   37   37   78
CONECT   37   79
CONECT   38   39   39   80
CONECT   39   40   81
CONECT   40   41   41
CONECT   41   42
CONECT   42   82
END

HMDB0029342
     RDKit          3D
Ceanothine E
 82 85  0  0  0  0  0  0  0  0999 V2000
   -2.3561    3.1445   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    2.9208    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    4.0898    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.6730    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    0.3863    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.2176   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.0358   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.7222   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -0.8604   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.1517   -0.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0958    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.3474    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.8485    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.0805   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.8156   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    3.2079   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.9402   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    3.3632   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    1.9863   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.1948   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.2402    1.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.2502    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -1.0050    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424   -2.3041   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -2.9855   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -3.4130   -2.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -4.0503   -3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -4.2811   -2.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -3.8663   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -3.2389   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -3.0912   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -2.6286   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -2.7895    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -2.3028    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -1.6513   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -1.5192   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.0096   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -0.9194   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    0.3750    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.6408    0.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    0.3286    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.1912    2.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    2.8226   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    2.7673   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    4.2654   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    3.0303    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    4.9255    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    4.4817    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    3.7311    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.5692    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.6926    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.4128    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.4931   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.9071   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -1.1030    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.8858    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.1519   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.6798   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    3.6646   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    5.0178   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    3.9566   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5264   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    0.1045   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.8043    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.7691    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    0.7250    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.8004    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.0757    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.2817    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -2.4064    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -3.2580   -3.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -4.3929   -4.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -4.7787   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006   -4.0394   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -2.9191    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.3190    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.6146    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -1.1010   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -1.8305   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -1.1155   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2121    1.1095    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.0897    3.0933 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  5  1  0
 20 15  1  0
 30 25  1  0
 37 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 42 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-(Dimethylamino)-N-[7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ci	HMDB
N-[(10Z)-5,8-Dihydroxy-7-(2-methylpropyl)-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidate	HMDB

Chemical Formula

C₃₄H₄₀N₄O₄

Average Molecular Weight

568.7058

Monoisotopic Molecular Weight

568.304955788

IUPAC Name

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

Traditional Name

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

CAS Registry Number

23926-98-9

SMILES

CC(C)CC1\N=C(O)/C(\N=C(/O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/N=C1/O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H40N4O4/c1-23(2)21-28-32(39)35-20-19-24-15-17-27(18-16-24)42-31(26-13-9-6-10-14-26)30(34(41)36-28)37-33(40)29(38(3)4)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-

InChI Key

KCFAADIKGBVBFW-VXPUYCOJSA-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
Phenylalanine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Alkyl aryl ether
Aralkylamine
Fatty amide
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Lactam
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029342)
Cell membrane (HMDB: HMDB0029342)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029342)

Source

Endogenous

Endogenous (HMDB: HMDB0029342)

Plant

Plant (HMDB: HMDB0029342)

Exogenous

Food

Food (HMDB: HMDB0029342)

Tea

Exogenous (HMDB: HMDB0029342)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 239 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.03 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	0.0016 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.01	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	8.56	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	165.23 m³·mol⁻¹	ChemAxon
Polarizability	61.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	235.967	30932474
DeepCCS	[M-H]-	234.142	30932474
DeepCCS	[M-2H]-	267.384	30932474
DeepCCS	[M+Na]+	241.573	30932474
AllCCS	[M+H]+	243.8	32859911
AllCCS	[M+H-H2O]+	242.4	32859911
AllCCS	[M+NH4]+	245.1	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	231.2	32859911
AllCCS	[M+Na-2H]-	232.9	32859911
AllCCS	[M+HCOO]-	235.0	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.	3.01 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5988 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.81 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	57.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2489.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	243.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	614.1 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	507.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	172.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1445.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	648.0 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	1568.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	427.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	167.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	172.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceanothine E	CC(C)CC1\N=C(O)/C(\N=C(/O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/N=C1/O)C1=CC=CC=C1	5307.3	Standard polar	33892256
Ceanothine E	CC(C)CC1\N=C(O)/C(\N=C(/O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/N=C1/O)C1=CC=CC=C1	4289.6	Standard non polar	33892256
Ceanothine E	CC(C)CC1\N=C(O)/C(\N=C(/O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/N=C1/O)C1=CC=CC=C1	4288.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceanothine E,1TMS,isomer #1	CC(C)CC1/N=C(/O[Si](C)(C)C)C(/N=C(\O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O)C=C2	4189.1	Semi standard non polar	33892256
Ceanothine E,1TMS,isomer #2	CC(C)CC1/N=C(/O)C(/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O)C=C2	4188.5	Semi standard non polar	33892256
Ceanothine E,1TMS,isomer #3	CC(C)CC1/N=C(/O)C(/N=C(\O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O[Si](C)(C)C)C=C2	4207.7	Semi standard non polar	33892256
Ceanothine E,2TMS,isomer #1	CC(C)CC1/N=C(/O[Si](C)(C)C)C(/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O)C=C2	4049.5	Semi standard non polar	33892256
Ceanothine E,2TMS,isomer #2	CC(C)CC1/N=C(/O[Si](C)(C)C)C(/N=C(\O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O[Si](C)(C)C)C=C2	4102.0	Semi standard non polar	33892256
Ceanothine E,2TMS,isomer #3	CC(C)CC1/N=C(/O)C(/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O[Si](C)(C)C)C=C2	4067.2	Semi standard non polar	33892256
Ceanothine E,3TMS,isomer #1	CC(C)CC1/N=C(/O[Si](C)(C)C)C(/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O[Si](C)(C)C)C=C2	4012.0	Semi standard non polar	33892256
Ceanothine E,1TBDMS,isomer #1	CC(C)CC1/N=C(/O[Si](C)(C)C(C)(C)C)C(/N=C(\O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O)C=C2	4376.0	Semi standard non polar	33892256
Ceanothine E,1TBDMS,isomer #2	CC(C)CC1/N=C(/O)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O)C=C2	4368.5	Semi standard non polar	33892256
Ceanothine E,1TBDMS,isomer #3	CC(C)CC1/N=C(/O)C(/N=C(\O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O[Si](C)(C)C(C)(C)C)C=C2	4388.0	Semi standard non polar	33892256
Ceanothine E,2TBDMS,isomer #1	CC(C)CC1/N=C(/O[Si](C)(C)C(C)(C)C)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O)C=C2	4401.2	Semi standard non polar	33892256
Ceanothine E,2TBDMS,isomer #2	CC(C)CC1/N=C(/O[Si](C)(C)C(C)(C)C)C(/N=C(\O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O[Si](C)(C)C(C)(C)C)C=C2	4437.2	Semi standard non polar	33892256
Ceanothine E,2TBDMS,isomer #3	CC(C)CC1/N=C(/O)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N=C/1O[Si](C)(C)C(C)(C)C)C=C2	4404.9	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 - Ceanothine E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2900000000-8e6cdce117b4526bd7ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (1 TMS) - 70eV, Positive	splash10-0002-2900000000-87f483a8834873c4d500	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS ("Ceanothine E,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine E GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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 - Ceanothine E 10V, Positive-QTOF	splash10-014l-0307090000-6402467fbfd9821b29ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 20V, Positive-QTOF	splash10-0005-0906000000-c5d44be79c385242bac2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 40V, Positive-QTOF	splash10-0pka-6903000000-23fab7f62e7ec769e14b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 10V, Negative-QTOF	splash10-014i-0101090000-a9e345593bb8b8247e12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 20V, Negative-QTOF	splash10-05tf-1405090000-1bc86a17a05228a17cea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 40V, Negative-QTOF	splash10-000x-5509200000-7af0b4ff0eebda30b00f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 10V, Positive-QTOF	splash10-014i-0000090000-f9abb05dca2b272de274	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 20V, Positive-QTOF	splash10-014l-2403290000-7a940754e2a9fc0d5f61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 40V, Positive-QTOF	splash10-002o-9805110000-f6ea88e07ec591e5f101	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 10V, Negative-QTOF	splash10-014i-0000090000-c9d08b2fc36f0c85b507	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 20V, Negative-QTOF	splash10-0006-0209120000-12691cdec4f1f81481e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine E 40V, Negative-QTOF	splash10-00lr-2609500000-3ec778cf412f2f17c837	2021-09-25	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

FDB000403

KNApSAcK ID

C00055255

Chemspider ID

4523141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16058115

PDB ID

Not Available

ChEBI ID

176071

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808561

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 Ceanothine E (HMDB0029342)

MOL for HMDB0029342 (Ceanothine E)

3D MOL for HMDB0029342 (Ceanothine E)

3D SDF for HMDB0029342 (Ceanothine E)

3D-SDF for HMDB0029342 (Ceanothine E)

PDB for HMDB0029342 (Ceanothine E)

3D PDB for HMDB0029342 (Ceanothine E)

SMILES for HMDB0029342 (Ceanothine E)

INCHI for HMDB0029342 (Ceanothine E)

Structure for HMDB0029342 (Ceanothine E)

3D Structure for HMDB0029342 (Ceanothine E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra