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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

HMDB0029341

Secondary Accession Numbers

HMDB29341

Metabolite Identification

Common Name

Ceanothine D

Description

Ceanothine D 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 D.

Structure

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


  Mrv0541 02241216402D          

 35 37  0  0  0  0            999 V2000
    1.4430    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    1.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0308   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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 29 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0029341
     RDKit          3D
Ceanothine D
 75 77  0  0  0  0  0  0  0  0999 V2000
    1.7551   -5.3925    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -4.3872    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 75  1  0
M  END


  Mrv0541 02241216402D          

 35 37  0  0  0  0            999 V2000
    1.4430    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 29 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029341

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13-

> <INCHI_KEY>
HURFCPCPTXOVJN-YPKPFQOOSA-N

> <FORMULA>
C27H40N4O4

> <MOLECULAR_WEIGHT>
484.6309

> <EXACT_MASS>
484.304955788

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.07183406216269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(10Z)-3-(butan-2-yl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.0541602566666626

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.483953719634599

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.321969702917194

> <JCHEM_PKA_STRONGEST_BASIC>
7.091372349826032

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
135.56799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029341
     RDKit          3D
Ceanothine D
 75 77  0  0  0  0  0  0  0  0999 V2000
    1.7551   -5.3925    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -4.3872    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -2.9688    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -3.0049   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -2.4646    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -3.3688    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -2.8250   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -2.5373   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.9796   -2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.7103   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -2.0246   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.5810    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.9759   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    0.3834   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    1.0483   -2.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.0614   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.8392   -1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    1.2751    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    1.4283    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.6181    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    2.6053    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    3.9299    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.7705    1.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.3347    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.9751    2.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.0189    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.2726    0.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.4677   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.5034   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    1.2134   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    1.9534    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    2.7511    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    3.0266   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    2.2509   -1.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    3.1726   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -5.0628   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -5.4833    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -6.4049    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -4.7138    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -4.4206    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.3856    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -2.2018   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -2.7994   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -3.9898   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -2.4442    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.7023   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -1.8497   -3.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -1.9268    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -2.7979    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -1.2980   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    0.9623   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    1.7010   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.4581    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.5115    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.6625    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    2.6645   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    3.4029    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    2.8107    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    1.5886    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    3.7013    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    4.6845    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    4.2967    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.5454    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.0152   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.2829    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.5158   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.6409    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    1.2894    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    2.0455    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    3.6723    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    2.7291   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    4.0997   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    3.7364   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    2.6305   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    3.9528   -0.4711 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 26  5  1  0
 34 30  1  0
 12  7  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.694   5.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.154   5.186   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.385   3.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.154   2.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.694   2.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.463   3.852   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.154   3.852   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.002   3.852   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.924   2.518   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.154   1.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.385   1.184   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.154  -0.150   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.694  -0.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.772   2.518   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.002   1.184   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.463   1.184   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.463   2.723   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.385   2.723   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.463  -1.484   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.002  -1.484   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.772  -2.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.772  -0.150   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.463   2.518   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.233   1.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.233   3.852   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.772   1.184   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.924  -0.150   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.154  -1.484   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.924  -2.815   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.385  -1.484   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.463  -2.815   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.941  -4.280   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.696  -5.186   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -1.455  -4.280   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.008  -4.758   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3    9                                                       
CONECT    8    6   14                                                       
CONECT    9    7   10   23                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   16   19                                                  
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   13   15   17                                                  
CONECT   17   16                                                            
CONECT   18   11                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31   34                                                  
CONECT   30   28                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0029341
HETATM    1  C1  UNL     1       1.755  -5.393   0.456  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.627  -4.387   1.160  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.437  -2.969   0.599  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.794  -3.005  -0.866  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.065  -2.465   0.901  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.159  -3.369   0.275  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.068  -2.825  -0.285  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.104  -2.537  -1.605  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.286  -1.980  -2.158  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.417  -1.710  -1.414  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.353  -2.025  -0.071  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.168  -2.581   0.468  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.600  -0.976  -2.009  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.514   0.383  -1.956  1.00  0.00           C  
HETATM   15  N1  UNL     1      -3.267   1.048  -2.002  1.00  0.00           N  
HETATM   16  C14 UNL     1      -2.182   1.061  -1.096  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.041   0.839  -1.681  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.073   1.275   0.325  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.374   1.428   1.104  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.192   2.618   0.677  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.446   2.605   1.563  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.482   3.930   1.058  1.00  0.00           C  
HETATM   23  N2  UNL     1      -1.011   0.771   1.118  1.00  0.00           N  
HETATM   24  C20 UNL     1      -0.202  -0.335   1.278  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.315  -0.975   2.431  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.816  -1.019   0.448  1.00  0.00           C  
HETATM   27  N3  UNL     1       2.061  -0.273   0.580  1.00  0.00           N  
HETATM   28  C22 UNL     1       2.606   0.468  -0.494  1.00  0.00           C  
HETATM   29  O4  UNL     1       2.001   0.503  -1.610  1.00  0.00           O  
HETATM   30  C23 UNL     1       3.857   1.213  -0.394  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.127   1.953   0.868  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.370   2.751   0.450  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.122   3.027  -1.010  1.00  0.00           C  
HETATM   34  N4  UNL     1       3.927   2.251  -1.397  1.00  0.00           N  
HETATM   35  C27 UNL     1       2.796   3.173  -1.226  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.604  -5.063  -0.590  1.00  0.00           H  
HETATM   37  H2  UNL     1       0.802  -5.483   1.028  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.222  -6.405   0.509  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.675  -4.714   1.019  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.409  -4.421   2.244  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.241  -2.386   1.106  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.538  -2.202  -1.056  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.925  -2.799  -1.517  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.259  -3.990  -1.084  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.952  -2.444   2.007  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.287  -2.702  -2.384  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.039  -1.850  -3.261  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.115  -1.927   0.773  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.316  -2.798   1.578  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.550  -1.298  -2.484  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.459   0.962  -1.873  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.060   1.701  -2.876  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.825   2.458   0.292  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.957   0.511   1.185  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.029   1.662   2.159  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.480   2.665  -0.361  1.00  0.00           H  
HETATM   57  H22 UNL     1      -6.149   3.403   1.248  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.098   2.811   2.595  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.873   1.589   1.483  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.790   3.701   1.890  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.205   4.685   1.422  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.875   4.297   0.208  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.753   1.545   1.916  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.566  -1.015  -0.607  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.556  -0.283   1.484  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.745   0.516  -0.602  1.00  0.00           H  
HETATM   67  H32 UNL     1       3.325   2.641   1.125  1.00  0.00           H  
HETATM   68  H33 UNL     1       4.440   1.289   1.702  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.231   2.045   0.561  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.469   3.672   1.036  1.00  0.00           H  
HETATM   71  H36 UNL     1       5.954   2.729  -1.673  1.00  0.00           H  
HETATM   72  H37 UNL     1       4.921   4.100  -1.179  1.00  0.00           H  
HETATM   73  H38 UNL     1       2.604   3.736  -2.185  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.920   2.631  -0.848  1.00  0.00           H  
HETATM   75  H40 UNL     1       3.074   3.953  -0.471  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4    5   41
CONECT    4   42   43   44
CONECT    5    6   26   45
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   46
CONECT    9   10   10   47
CONECT   10   11   13
CONECT   11   12   12   48
CONECT   12   49
CONECT   13   14   14   50
CONECT   14   15   51
CONECT   15   16   52
CONECT   16   17   17   18
CONECT   18   19   23   53
CONECT   19   20   54   55
CONECT   20   21   22   56
CONECT   21   57   58   59
CONECT   22   60   61   62
CONECT   23   24   63
CONECT   24   25   25   26
CONECT   26   27   64
CONECT   27   28   65
CONECT   28   29   29   30
CONECT   30   31   34   66
CONECT   31   32   67   68
CONECT   32   33   69   70
CONECT   33   34   71   72
CONECT   34   35
CONECT   35   73   74   75
END

HMDB0029341
     RDKit          3D
Ceanothine D
 75 77  0  0  0  0  0  0  0  0999 V2000
    1.7551   -5.3925    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -4.3872    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -2.9688    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -3.0049   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -2.4646    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -3.3688    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -2.8250   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -2.5373   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.9796   -2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.7103   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -2.0246   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.5810    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.9759   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    0.3834   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    1.0483   -2.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.0614   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.8392   -1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    1.2751    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    1.4283    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.6181    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    2.6053    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    3.9299    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.7705    1.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.3347    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.9751    2.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.0189    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.2726    0.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.4677   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.5034   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    1.2134   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    1.9534    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    2.7511    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    3.0266   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    2.2509   -1.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    3.1726   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -5.0628   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -5.4833    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -6.4049    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -4.7138    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -4.4206    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.3856    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -2.2018   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -2.7994   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -3.9898   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -2.4442    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.7023   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -1.8497   -3.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -1.9268    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -2.7979    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -1.2980   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    0.9623   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    1.7010   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.4581    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.5115    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.6625    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    2.6645   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    3.4029    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    2.8107    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    1.5886    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    3.7013    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    4.6845    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    4.2967    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.5454    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.0152   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.2829    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.5158   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.6409    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    1.2894    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    2.0455    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    3.6723    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    2.7291   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    4.0997   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    3.7364   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    2.6305   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    3.9528   -0.4711 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 26  5  1  0
 34 30  1  0
 12  7  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[3-Ethyl-3-methyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-1-methyl-2-pyrrolidinecarboxamide, 9ci	HMDB
N-[(10Z)-3-(Butan-2-yl)-5,8-dihydroxy-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-methylpyrrolidine-2-carboximidate	HMDB

Chemical Formula

C₂₇H₄₀N₄O₄

Average Molecular Weight

484.6309

Monoisotopic Molecular Weight

484.304955788

IUPAC Name

N-[(10Z)-3-(butan-2-yl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide

Traditional Name

1-methyl-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pyrrolidine-2-carboxamide

CAS Registry Number

23926-97-8

SMILES

CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C

InChI Identifier

InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13-

InChI Key

HURFCPCPTXOVJN-YPKPFQOOSA-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
Macrolactam
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Amine
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029341)

Cellular substructure

Membrane (HMDB: HMDB0029341)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029341)

Source

Endogenous

Endogenous (HMDB: HMDB0029341)

Plant

Plant (HMDB: HMDB0029341)

Exogenous

Food

Food (HMDB: HMDB0029341)

Tea

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 229 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	12.78 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	0.04 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.05	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.57 m³·mol⁻¹	ChemAxon
Polarizability	53.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	217.467	30932474
DeepCCS	[M-H]-	215.109	30932474
DeepCCS	[M-2H]-	247.995	30932474
DeepCCS	[M+Na]+	223.561	30932474
AllCCS	[M+H]+	220.5	32859911
AllCCS	[M+H-H2O]+	218.7	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	206.7	32859911
AllCCS	[M+Na-2H]-	208.4	32859911
AllCCS	[M+HCOO]-	210.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceanothine D	CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C	4866.2	Standard polar	33892256
Ceanothine D	CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C	3414.2	Standard non polar	33892256
Ceanothine D	CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C	3830.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceanothine D,1TMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2	3746.2	Semi standard non polar	33892256
Ceanothine D,1TMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2	3487.9	Standard non polar	33892256
Ceanothine D,1TMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3813.2	Semi standard non polar	33892256
Ceanothine D,1TMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3484.6	Standard non polar	33892256
Ceanothine D,1TMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3809.6	Semi standard non polar	33892256
Ceanothine D,1TMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3492.1	Standard non polar	33892256
Ceanothine D,2TMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3612.2	Semi standard non polar	33892256
Ceanothine D,2TMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3572.1	Standard non polar	33892256
Ceanothine D,2TMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3616.9	Semi standard non polar	33892256
Ceanothine D,2TMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3590.3	Standard non polar	33892256
Ceanothine D,2TMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3663.8	Semi standard non polar	33892256
Ceanothine D,2TMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3592.3	Standard non polar	33892256
Ceanothine D,3TMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3552.4	Semi standard non polar	33892256
Ceanothine D,3TMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3665.1	Standard non polar	33892256
Ceanothine D,1TBDMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2	4009.2	Semi standard non polar	33892256
Ceanothine D,1TBDMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2	3657.9	Standard non polar	33892256
Ceanothine D,1TBDMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	4043.9	Semi standard non polar	33892256
Ceanothine D,1TBDMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3673.1	Standard non polar	33892256
Ceanothine D,1TBDMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4023.8	Semi standard non polar	33892256
Ceanothine D,1TBDMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	3678.3	Standard non polar	33892256
Ceanothine D,2TBDMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	4115.6	Semi standard non polar	33892256
Ceanothine D,2TBDMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3900.8	Standard non polar	33892256
Ceanothine D,2TBDMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4084.0	Semi standard non polar	33892256
Ceanothine D,2TBDMS,isomer #2	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	3922.5	Standard non polar	33892256
Ceanothine D,2TBDMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4108.2	Semi standard non polar	33892256
Ceanothine D,2TBDMS,isomer #3	CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	3945.8	Standard non polar	33892256
Ceanothine D,3TBDMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4267.4	Semi standard non polar	33892256
Ceanothine D,3TBDMS,isomer #1	CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4138.9	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000100000-5e05c1621e92147bd698	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 10V, Positive-QTOF	splash10-0079-2006900000-911a81b3c8f6b581e564	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 20V, Positive-QTOF	splash10-001i-9005000000-1a5a180f171fa2e800e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 40V, Positive-QTOF	splash10-0a4i-9002000000-992631c228166cc3ca1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 10V, Negative-QTOF	splash10-001i-0101900000-8a0d7e2c1143e5ee02e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 20V, Negative-QTOF	splash10-02h9-2406900000-96cf3eedeabaa86f2df8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 40V, Negative-QTOF	splash10-0006-9005000000-400734a0d3d6ee33a666	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 10V, Negative-QTOF	splash10-001i-0000900000-afc02841b3f8e774db73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 20V, Negative-QTOF	splash10-00di-1109300000-802e54a57a786bc6900f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 40V, Negative-QTOF	splash10-0006-9116100000-d183fe11a39c10441a51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 10V, Positive-QTOF	splash10-000i-1000900000-49dc2109895dad518728	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 20V, Positive-QTOF	splash10-0019-4101900000-9200f3d233f7a727b17f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine D 40V, Positive-QTOF	splash10-001i-9104000000-d4fee3b0a4732ab25b9c	2021-09-23	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

FDB000402

KNApSAcK ID

C00055256

Chemspider ID

35032857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750854

PDB ID

Not Available

ChEBI ID

175769

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808551

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 D (HMDB0029341)

MOL for HMDB0029341 (Ceanothine D)

3D MOL for HMDB0029341 (Ceanothine D)

3D SDF for HMDB0029341 (Ceanothine D)

3D-SDF for HMDB0029341 (Ceanothine D)

PDB for HMDB0029341 (Ceanothine D)

3D PDB for HMDB0029341 (Ceanothine D)

SMILES for HMDB0029341 (Ceanothine D)

INCHI for HMDB0029341 (Ceanothine D)

Structure for HMDB0029341 (Ceanothine D)

3D Structure for HMDB0029341 (Ceanothine D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra