Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:57 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029360

Secondary Accession Numbers

HMDB29360

Metabolite Identification

Common Name

Isorheagenine

Description

Isorheagenine belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. Based on a literature review very few articles have been published on Isorheagenine.

Structure

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

  Mrv0541 02241210212D          

 27 32  0  0  0  0            999 V2000
   -1.8877    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    3.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    2.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -3.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0029360
     RDKit          3D
Isorheagenine
 46 51  0  0  0  0  0  0  0  0999 V2000
   -1.2466   -1.5097   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -1.2993   -1.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.5271   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -1.9023   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.7423   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.5723   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.4514    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3260    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.1517    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.1247    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.1354    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -0.8413    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.8401    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.4066    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.0684    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.3659   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    1.0826   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    1.3954   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.9577    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.2371    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.0892    2.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029    0.3129    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.1004    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.0456   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    2.2621    1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    2.1741    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.8430    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -2.5089   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.3477   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.7075   -3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -2.4344   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.7077   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -2.2457   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -2.6832   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -1.2537   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.8604    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.1196    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.9220    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.9170    3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    1.4258   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    1.9598   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    0.8531    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -0.6222    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.7340   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    2.3057    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    2.9246    0.2641 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
 10  5  1  0
 24 11  1  0
 27  7  1  0
 20 15  1  0
 23 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
M  END

  Mrv0541 02241210212D          

 27 32  0  0  0  0            999 V2000
   -1.8877    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    3.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    2.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -3.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029360

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=C(C=C3OCOC3=C2)C2OC(O)C3=C(C=CC4=C3OCO4)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3

> <INCHI_KEY>
XUYAYNRYVXHNOQ-UHFFFAOYSA-N

> <FORMULA>
C20H19NO6

> <MOLECULAR_WEIGHT>
369.368

> <EXACT_MASS>
369.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.327772685483744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2(10),3,8,15(23),16,18(22)-hexaen-24-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.385033133333334

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.258075544207356

> <JCHEM_PKA_STRONGEST_BASIC>
5.88080530188729

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
94.0251

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2(10),3,8,15(23),16,18(22)-hexaen-24-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029360
     RDKit          3D
Isorheagenine
 46 51  0  0  0  0  0  0  0  0999 V2000
   -1.2466   -1.5097   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -1.2993   -1.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.5271   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -1.9023   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.7423   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.5723   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.4514    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3260    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.1517    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.1247    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.1354    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -0.8413    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.8401    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.4066    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.0684    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.3659   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    1.0826   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    1.3954   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.9577    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.2371    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.0892    2.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029    0.3129    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.1004    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.0456   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    2.2621    1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    2.1741    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.8430    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -2.5089   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.3477   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.7075   -3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -2.4344   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.7077   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -2.2457   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -2.6832   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -1.2537   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.8604    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.1196    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.9220    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.9170    3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    1.4258   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    1.9598   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    0.8531    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -0.6222    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.7340   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    2.3057    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    2.9246    0.2641 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
 10  5  1  0
 24 11  1  0
 27  7  1  0
 20 15  1  0
 23 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  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      -3.524   1.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.298   1.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.604   3.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.379   4.520   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.379   6.052   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.001   6.512   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.919   5.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.001   4.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.306   2.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.766   1.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.306   0.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.225  -0.077   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.991  -1.302   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.225  -2.681   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.991  -4.060   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.524  -4.367   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.677  -5.899   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.145  -6.512   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.225  -5.286   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.306  -5.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.072  -4.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.306  -2.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.072  -1.302   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.604  -1.455   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.217  -2.834   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.677  -0.384   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.524  -1.302   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   14   21   23                                                  
CONECT   23   11   22   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26    1   24                                                       
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

COMPND    HMDB0029360
HETATM    1  C1  UNL     1      -1.247  -1.510  -2.271  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.164  -1.299  -1.328  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.075  -1.527  -2.017  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.198  -1.902  -1.072  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.649  -0.742  -0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.019  -0.572  -0.267  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.628   0.451   0.423  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.824   1.326   1.130  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.450   1.152   1.125  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.841   0.125   0.433  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.387   0.135   0.569  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.093  -0.841   1.398  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.437  -0.840   1.597  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.670  -0.407   2.922  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.250  -0.068   0.648  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.703   0.366  -0.529  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.447   1.083  -1.423  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.788   1.395  -1.165  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.339   0.958   0.021  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.591   0.237   0.919  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.357  -0.089   2.029  1.00  0.00           O  
HETATM   22  C18 UNL     1      -5.703   0.313   1.734  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.626   1.100   0.568  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.296   0.046  -0.805  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.665   2.262   1.735  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.906   2.174   1.061  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.967   0.843   0.589  1.00  0.00           O  
HETATM   28  H1  UNL     1      -1.189  -2.509  -2.749  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.238  -1.348  -1.779  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.143  -0.708  -3.049  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.920  -2.434  -2.672  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.357  -0.708  -2.701  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.043  -2.246  -1.682  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.806  -2.683  -0.401  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.643  -1.254  -0.817  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.867   1.860   1.691  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.017   1.120   0.984  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.765  -1.922   1.614  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.414  -0.917   3.338  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.002   1.426  -2.361  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.370   1.960  -1.871  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.088   0.853   2.604  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.247  -0.622   1.498  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.199   0.734  -1.506  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.694   2.306   1.841  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.012   2.925   0.264  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   24
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   27
CONECT    8    9   25
CONECT    9   10   10   36
CONECT   10   11
CONECT   11   12   24   37
CONECT   12   13
CONECT   13   14   15   38
CONECT   14   39
CONECT   15   16   16   20
CONECT   16   17   24
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   20   23
CONECT   20   21
CONECT   21   22
CONECT   22   23   42   43
CONECT   24   44
CONECT   25   26
CONECT   26   27   45   46
END

HMDB0029360
     RDKit          3D
Isorheagenine
 46 51  0  0  0  0  0  0  0  0999 V2000
   -1.2466   -1.5097   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -1.2993   -1.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.5271   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -1.9023   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.7423   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.5723   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.4514    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3260    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.1517    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.1247    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.1354    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -0.8413    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.8401    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.4066    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.0684    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.3659   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    1.0826   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    1.3954   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.9577    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.2371    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.0892    2.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029    0.3129    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.1004    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.0456   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    2.2621    1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    2.1741    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.8430    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -2.5089   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.3477   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.7075   -3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -2.4344   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.7077   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -2.2457   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -2.6832   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -1.2537   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.8604    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.1196    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.9220    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.9170    3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    1.4258   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    1.9598   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    0.8531    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -0.6222    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.7340   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    2.3057    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    2.9246    0.2641 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
 10  5  1  0
 24 11  1  0
 27  7  1  0
 20 15  1  0
 23 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isorhoeagenine	HMDB

Chemical Formula

C₂₀H₁₉NO₆

Average Molecular Weight

369.368

Monoisotopic Molecular Weight

369.121237345

IUPAC Name

13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2(10),3,8,15(23),16,18(22)-hexaen-24-ol

Traditional Name

13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2(10),3,8,15(23),16,18(22)-hexaen-24-ol

CAS Registry Number

17948-35-5

SMILES

CN1CCC2=C(C=C3OCOC3=C2)C2OC(O)C3=C(C=CC4=C3OCO4)C12

InChI Identifier

InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3

InChI Key

XUYAYNRYVXHNOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Rhoeadine alkaloids

Sub Class

Not Available

Direct Parent

Rhoeadine alkaloids

Alternative Parents

Substituents

Rhoeadine-skeleton
Benzazepine
Benzopyran
Isochromane
2-benzopyran
Benzodioxole
Azepine
Aralkylamine
Benzenoid
Hemiacetal
Tertiary amine
Tertiary aliphatic amine
Azacycle
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029360)
Cytoplasm (HMDB: HMDB0029360)

Source

Exogenous

Food

Food (HMDB: HMDB0029360)

Exogenous (HMDB: HMDB0029360)

Endogenous

Endogenous (HMDB: HMDB0029360)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 215 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.32 g/L	ALOGPS
logP	1.45	ALOGPS
logP	2.39	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	5.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.03 m³·mol⁻¹	ChemAxon
Polarizability	38.33 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	182.552	31661259
DarkChem	[M-H]-	179.274	31661259
DeepCCS	[M-2H]-	218.851	30932474
DeepCCS	[M+Na]+	194.556	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	184.7	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	190.2	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.	4.33 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5718 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.55 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	73.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1162.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	161.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	307.4 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	422.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	716.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	744.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	277.4 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	1155.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	525.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	414.7 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	48.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorheagenine	CN1CCC2=C(C=C3OCOC3=C2)C2OC(O)C3=C(C=CC4=C3OCO4)C12	4447.3	Standard polar	33892256
Isorheagenine	CN1CCC2=C(C=C3OCOC3=C2)C2OC(O)C3=C(C=CC4=C3OCO4)C12	2917.8	Standard non polar	33892256
Isorheagenine	CN1CCC2=C(C=C3OCOC3=C2)C2OC(O)C3=C(C=CC4=C3OCO4)C12	3124.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorheagenine,1TMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	3161.4	Semi standard non polar	33892256
Isorheagenine,1TBDMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	3395.9	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 - Isorheagenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0449000000-5ceba6819f90d7fa391d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorheagenine GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-6395500000-79f6f5bc32d938174a1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorheagenine 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 - Isorheagenine , positive-QTOF	splash10-0udi-0798000000-b81abc4df0462fac8842	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 10V, Positive-QTOF	splash10-00di-0009000000-330cb64395c1a180db37	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 20V, Positive-QTOF	splash10-0fk9-0009000000-2ab60a0f104f14593806	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 40V, Positive-QTOF	splash10-0f6t-3921000000-7597371b1f5941fb92ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 10V, Negative-QTOF	splash10-014i-0019000000-be1ce02fe67d98da62af	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 20V, Negative-QTOF	splash10-00xr-0019000000-fdda811e9f8c73342f17	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 40V, Negative-QTOF	splash10-00dl-8696000000-a1a80a0e9b70faa04eea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 10V, Positive-QTOF	splash10-00di-0009000000-4c8e187b071c1383f516	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 20V, Positive-QTOF	splash10-00di-0009000000-56f615d88bf31c761399	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 40V, Positive-QTOF	splash10-0fk9-0259000000-9e5d327ee5a9bd2d7da7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 10V, Negative-QTOF	splash10-014i-0009000000-321b928b876644c5d754	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 20V, Negative-QTOF	splash10-014i-0009000000-412695ab5f3c7624cec9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorheagenine 40V, Negative-QTOF	splash10-014i-0119000000-d84766f3011f8fbca6cb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002092

KNApSAcK ID

C00025464

Chemspider ID

530117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

609840

PDB ID

Not Available

ChEBI ID

168501

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isorheagenine (HMDB0029360)

MOL for HMDB0029360 (Isorheagenine)

3D MOL for HMDB0029360 (Isorheagenine)

3D SDF for HMDB0029360 (Isorheagenine)

3D-SDF for HMDB0029360 (Isorheagenine)

PDB for HMDB0029360 (Isorheagenine)

3D PDB for HMDB0029360 (Isorheagenine)

SMILES for HMDB0029360 (Isorheagenine)

INCHI for HMDB0029360 (Isorheagenine)

Structure for HMDB0029360 (Isorheagenine)

3D Structure for HMDB0029360 (Isorheagenine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra