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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:54:17 UTC

Update Date

2021-09-26 23:06:42 UTC

HMDB ID

HMDB0253457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indicine

Description

Echinatine, also known as indicine or lycopsamine, belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Based on a literature review a significant number of articles have been published on Echinatine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indicine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indicine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253503
     RDKit          3D
Intermedine
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.0024   -0.3667    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.4510    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.9208    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.0770   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.9045   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.3286    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.3563    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -1.2367   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.4810    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3530    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.8897   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.6341    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    0.8708    1.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    0.9037    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -0.2534    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.9296   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.5111   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.4745    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.3878   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    1.9001   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.6221   -1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.8441   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    0.6277    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -0.9702    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.1725    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -2.0022    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.4645    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -2.3921    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.4464   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -1.9139    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.3079   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.3026   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    2.6538    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    1.7215   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    1.8834    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    0.7762    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    0.1253   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -0.9905    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -2.0247   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -1.1721   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -1.1245    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.9271    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    2.5621   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.6360   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1741   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.8141   -2.0999 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
M  END


  Mrv1533004161502012D          

 21 22  0  0  0  0            999 V2000
   -1.9162   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253457

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3

> <INCHI_KEY>
SFVVQRJOGUKCEG-UHFFFAOYSA-N

> <FORMULA>
C15H25NO5

> <MOLECULAR_WEIGHT>
299.367

> <EXACT_MASS>
299.173272909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38066269625294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-(propan-2-yl)butanoate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.291114993666667

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.312685181459287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.342357304233317

> <JCHEM_PKA_STRONGEST_BASIC>
7.816512056494238

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
77.94250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253503
     RDKit          3D
Intermedine
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.0024   -0.3667    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.4510    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.9208    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.0770   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.9045   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.3286    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.3563    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -1.2367   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.4810    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3530    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.8897   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.6341    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    0.8708    1.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    0.9037    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -0.2534    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.9296   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.5111   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.4745    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.3878   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    1.9001   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.6221   -1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.8441   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    0.6277    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -0.9702    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.1725    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -2.0022    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.4645    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -2.3921    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.4464   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -1.9139    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.3079   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.3026   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    2.6538    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    1.7215   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    1.8834    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    0.7762    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    0.1253   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -0.9905    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -2.0247   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -1.1721   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -1.1245    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.9271    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    2.5621   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.6360   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1741   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.8141   -2.0999 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.577  -7.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.101  -5.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.131  -4.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.595  -5.291   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.274  -6.798   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.915  -3.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -2.755   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.379  -3.309   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.942  -6.116   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.388  -3.507   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.775  -3.186   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   16                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0253503
HETATM    1  C1  UNL     1       5.002  -0.367   0.451  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.553  -0.451   0.763  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.243  -1.921   1.079  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.626  -0.077  -0.382  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.830  -0.905  -1.481  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.247  -0.329   0.198  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.956   0.356   1.193  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.385  -1.237  -0.323  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.876  -1.481   0.211  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.822  -0.353   0.226  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.700   0.890  -0.187  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.988   1.634   0.069  1.00  0.00           C  
HETATM   13  N1  UNL     1      -3.581   0.871   1.126  1.00  0.00           N  
HETATM   14  C10 UNL     1      -5.027   0.904   1.092  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.484  -0.253   0.250  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.200  -0.930  -0.247  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.933  -0.511  -1.528  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.208  -0.474   0.773  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.664   1.388  -0.722  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.968   1.900  -1.215  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.661   1.622  -1.668  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.217  -0.844  -0.524  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.463   0.628   0.526  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.524  -0.970   1.257  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.252   0.173   1.621  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.394  -2.002   1.762  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.070  -2.465   0.122  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.153  -2.392   1.523  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.333  -0.446  -2.207  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.808  -1.914   1.263  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.413  -2.308  -0.357  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.814   1.303  -0.641  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.780   2.654   0.454  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.597   1.721  -0.835  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.377   1.883   0.670  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.394   0.776   2.131  1.00  0.00           H  
HETATM   37  H16 UNL     1      -6.097   0.125  -0.575  1.00  0.00           H  
HETATM   38  H17 UNL     1      -6.065  -0.990   0.878  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.391  -2.025  -0.224  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.346  -1.172  -2.167  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.246  -1.125   1.661  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.415   1.927   0.233  1.00  0.00           H  
HETATM   43  H22 UNL     1       4.465   2.562  -0.445  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.746   2.636  -2.049  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.646   1.174  -1.658  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.335   0.814  -2.100  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5    6   19
CONECT    5   29
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   30   31
CONECT   10   11   11   18
CONECT   11   12   32
CONECT   12   13   33   34
CONECT   13   14   18
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43   44   45
CONECT   21   46
END

HMDB0253503
     RDKit          3D
Intermedine
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.0024   -0.3667    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.4510    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.9208    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.0770   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.9045   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.3286    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.3563    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -1.2367   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.4810    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3530    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.8897   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.6341    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    0.8708    1.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    0.9037    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -0.2534    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.9296   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.5111   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.4745    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.3878   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    1.9001   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.6221   -1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.8441   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    0.6277    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -0.9702    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.1725    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -2.0022    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.4645    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -2.3921    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.4464   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -1.9139    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.3079   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.3026   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    2.6538    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    1.7215   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    1.8834    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    0.7762    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    0.1253   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -0.9905    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -2.0247   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -1.1721   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -1.1245    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.9271    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    2.5621   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.6360   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1741   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.8141   -2.0999 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Indicine	MeSH
Indicine, (1R-(1alpha,7(2S,3R),7abeta))-isomer	MeSH
Indicine, (1R-(1alpha,7(2S,3S),7abeta))-isomer	MeSH
Indicine, (1S-(1alpha,7(2R,3R),7aalpha))-isomer	MeSH
Indicine, (1S-(1alpha,7(2R,3S),7aalpha))-isomer	MeSH
Lycopsamine	MeSH
Rinderine	MeSH
(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-(propan-2-yl)butanoic acid	Generator

Chemical Formula

C₁₅H₂₅NO₅

Average Molecular Weight

299.367

Monoisotopic Molecular Weight

299.173272909

IUPAC Name

(1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-(propan-2-yl)butanoate

Traditional Name

(7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12

InChI Identifier

InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3

InChI Key

SFVVQRJOGUKCEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Pyrrolizine
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
N-alkylpyrrolidine
Fatty acyl
Tertiary alcohol
Pyrroline
Pyrrolidine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.41	ALOGPS
logP	-0.29	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	7.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.94 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	202.187	30932474
DeepCCS	[M+Na]+	177.752	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	172.7	32859911
AllCCS	[M+Na]+	173.5	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	173.7	32859911
AllCCS	[M+HCOO]-	174.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2924 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.92 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indicine,1TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O	2249.4	Semi standard non polar	33892256
Indicine,1TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O	2222.9	Standard non polar	33892256
Indicine,1TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O	3267.4	Standard polar	33892256
Indicine,1TMS,isomer #2	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C	2226.9	Semi standard non polar	33892256
Indicine,1TMS,isomer #2	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C	2190.2	Standard non polar	33892256
Indicine,1TMS,isomer #2	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C	3269.0	Standard polar	33892256
Indicine,1TMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O	2235.0	Semi standard non polar	33892256
Indicine,1TMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O	2178.6	Standard non polar	33892256
Indicine,1TMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O	3260.1	Standard polar	33892256
Indicine,2TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O	2316.2	Semi standard non polar	33892256
Indicine,2TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O	2290.2	Standard non polar	33892256
Indicine,2TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O	2993.5	Standard polar	33892256
Indicine,2TMS,isomer #2	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C	2302.7	Semi standard non polar	33892256
Indicine,2TMS,isomer #2	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C	2306.2	Standard non polar	33892256
Indicine,2TMS,isomer #2	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C	2983.0	Standard polar	33892256
Indicine,2TMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O[Si](C)(C)C	2274.5	Semi standard non polar	33892256
Indicine,2TMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O[Si](C)(C)C	2262.6	Standard non polar	33892256
Indicine,2TMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O[Si](C)(C)C	3032.4	Standard polar	33892256
Indicine,3TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O[Si](C)(C)C	2335.0	Semi standard non polar	33892256
Indicine,3TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O[Si](C)(C)C	2367.3	Standard non polar	33892256
Indicine,3TMS,isomer #1	CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O[Si](C)(C)C	2721.6	Standard polar	33892256
Indicine,1TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O	2485.0	Semi standard non polar	33892256
Indicine,1TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O	2461.5	Standard non polar	33892256
Indicine,1TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O	3318.8	Standard polar	33892256
Indicine,1TBDMS,isomer #2	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C(C)(C)C	2452.0	Semi standard non polar	33892256
Indicine,1TBDMS,isomer #2	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C(C)(C)C	2436.5	Standard non polar	33892256
Indicine,1TBDMS,isomer #2	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C(C)(C)C	3358.7	Standard polar	33892256
Indicine,1TBDMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O	2463.4	Semi standard non polar	33892256
Indicine,1TBDMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O	2403.5	Standard non polar	33892256
Indicine,1TBDMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O	3357.9	Standard polar	33892256
Indicine,2TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O	2752.3	Semi standard non polar	33892256
Indicine,2TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O	2729.7	Standard non polar	33892256
Indicine,2TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O	3135.5	Standard polar	33892256
Indicine,2TBDMS,isomer #2	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C(C)(C)C	2752.3	Semi standard non polar	33892256
Indicine,2TBDMS,isomer #2	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C(C)(C)C	2761.1	Standard non polar	33892256
Indicine,2TBDMS,isomer #2	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O[Si](C)(C)C(C)(C)C	3122.2	Standard polar	33892256
Indicine,2TBDMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O[Si](C)(C)C(C)(C)C	2715.1	Semi standard non polar	33892256
Indicine,2TBDMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O[Si](C)(C)C(C)(C)C	2702.0	Standard non polar	33892256
Indicine,2TBDMS,isomer #3	CC(C)C(O)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O[Si](C)(C)C(C)(C)C	3212.8	Standard polar	33892256
Indicine,3TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O[Si](C)(C)C(C)(C)C	2967.6	Semi standard non polar	33892256
Indicine,3TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O[Si](C)(C)C(C)(C)C	2966.0	Standard non polar	33892256
Indicine,3TBDMS,isomer #1	CC(C)C(O[Si](C)(C)C(C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C(C)(C)C)C12)C(C)O[Si](C)(C)C(C)(C)C	2976.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indicine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-9320000000-3c8440a8add9c4f36997	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indicine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indicine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indicine 6V, Positive-QTOF	splash10-0udi-0509000000-041020aebfd0d605d2bb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Indicine 6V, Positive-QTOF	splash10-0udi-0509000000-ac856847e9b626e43482	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indicine 10V, Positive-QTOF	splash10-03e9-0091000000-8d3a2591c9fb1398abb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indicine 20V, Positive-QTOF	splash10-03dr-1591000000-e7ff9bd039244ca37485	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indicine 40V, Positive-QTOF	splash10-11b9-9800000000-1ac758e9a0df5b2cb7d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indicine 10V, Negative-QTOF	splash10-014i-0920000000-e7c68f31d95376774d72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indicine 20V, Negative-QTOF	splash10-014r-0910000000-3b4087ae9440bd030794	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indicine 40V, Negative-QTOF	splash10-0fdy-4900000000-68a1b0662bc29bbf86cf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00026162

Chemspider ID

21009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22384

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Indicine (HMDB0253457)

MOL for HMDB0253457 (Indicine)

3D MOL for HMDB0253457 (Indicine)

3D SDF for HMDB0253457 (Indicine)

3D-SDF for HMDB0253457 (Indicine)

PDB for HMDB0253457 (Indicine)

3D PDB for HMDB0253457 (Indicine)

SMILES for HMDB0253457 (Indicine)

INCHI for HMDB0253457 (Indicine)

Structure for HMDB0253457 (Indicine)

3D Structure for HMDB0253457 (Indicine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra