Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:06:16 UTC

Update Date

2021-09-26 23:15:27 UTC

HMDB ID

HMDB0258494

Secondary Accession Numbers

None

Metabolite Identification

Common Name

StemRegenin 1

Description

StemRegenin 1 belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on StemRegenin 1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Stemregenin 1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically StemRegenin 1 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


  Mrv1652309112122062D          

 31 35  0  0  0  0            999 V2000
   -1.6463   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -4.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -6.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -6.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -7.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -7.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -8.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 23 31  1  0  0  0  0
M  END

HMDB0258494
     RDKit          3D
StemRegenin 1
 54 58  0  0  0  0  0  0  0  0999 V2000
   -4.6577   -2.8328    2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.5835    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -3.6369   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -2.7020    0.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.8346    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -3.5406    0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.2288    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -1.4083    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.9087    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.1037    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.4848   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.3398   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    1.6749   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    2.4189   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    1.8378   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247    2.6011   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    0.4950   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -0.2592   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.1045    0.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.4195    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.8940    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.6771   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    4.2437   -0.2766 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    3.8788   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    4.6758   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    4.1010   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    2.7432   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.9748   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    2.5310   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.3972    0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.7057    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -2.2347    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -3.8847    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.4405    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -1.5552    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -3.4449   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -4.6189    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -3.5308   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -4.8371    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.9665    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.7446    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -0.2924    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -1.3399   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    0.0709   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.1471   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    3.4759   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    2.7067   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    0.0392   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898   -1.3111   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.3749    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    5.7323   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    4.6917   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    2.2795   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.9083    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  2  0
 31  4  1  0
 31  7  1  0
 18 12  1  0
 29 21  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv1652309112122062D          

 31 35  0  0  0  0            999 V2000
   -1.6463   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -4.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -6.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -6.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -7.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -7.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -8.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258494

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1C=NC2=C1N=C(N=C2NCCC1=CC=C(O)C=C1)C1=CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5OS/c1-15(2)29-14-26-21-23(25-12-11-16-7-9-17(30)10-8-16)27-22(28-24(21)29)19-13-31-20-6-4-3-5-18(19)20/h3-10,13-15,30H,11-12H2,1-2H3,(H,25,27,28)

> <INCHI_KEY>
BGFHMYJZJZLMHW-UHFFFAOYSA-N

> <FORMULA>
C24H23N5OS

> <MOLECULAR_WEIGHT>
429.54

> <EXACT_MASS>
429.162331555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3535395337135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{[2-(1-benzothiophen-3-yl)-9-(propan-2-yl)-9H-purin-6-yl]amino}ethyl)phenol

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.807427710333332

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.50872615105024

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.24970723795121

> <JCHEM_PKA_STRONGEST_BASIC>
3.6629146944203144

> <JCHEM_POLAR_SURFACE_AREA>
75.86

> <JCHEM_REFRACTIVITY>
136.2565

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[2-(1-benzothiophen-3-yl)-9-isopropylpurin-6-yl]amino}ethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258494
     RDKit          3D
StemRegenin 1
 54 58  0  0  0  0  0  0  0  0999 V2000
   -4.6577   -2.8328    2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.5835    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -3.6369   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -2.7020    0.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.8346    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -3.5406    0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.2288    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -1.4083    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.9087    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.1037    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.4848   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.3398   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    1.6749   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    2.4189   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    1.8378   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247    2.6011   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    0.4950   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -0.2592   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.1045    0.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.4195    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.8940    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.6771   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    4.2437   -0.2766 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    3.8788   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    4.6758   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    4.1010   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    2.7432   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.9748   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    2.5310   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.3972    0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.7057    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -2.2347    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -3.8847    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.4405    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -1.5552    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -3.4449   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -4.6189    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -3.5308   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -4.8371    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.9665    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.7446    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -0.2924    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -1.3399   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    0.0709   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.1471   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    3.4759   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    2.7067   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    0.0392   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898   -1.3111   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.3749    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    5.7323   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    4.6917   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    2.2795   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.9083    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  2  0
 31  4  1  0
 31  7  1  0
 18 12  1  0
 29 21  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.073  -4.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.073  -5.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.407  -6.425   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.739  -6.425   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.578  -7.956   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.072  -8.276   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.143  -4.334   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.680  -5.158   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.235  -7.767   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.759  -9.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.789 -10.376   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.313 -11.841   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.344 -12.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.868 -14.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.362 -14.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.331 -13.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.807 -12.161   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.886 -16.234   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0       2.126  -0.057   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
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   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   10   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   23                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0258494
HETATM    1  C1  UNL     1      -4.658  -2.833   2.028  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.080  -2.583   0.631  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.655  -3.637  -0.274  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.633  -2.702   0.656  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.928  -3.835   0.817  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.601  -3.541   0.784  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.450  -2.229   0.603  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.663  -1.408   0.496  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.979  -1.909   0.580  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.150  -1.104   0.467  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.195  -0.485  -0.907  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.418   0.340  -1.050  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.453   1.675  -0.720  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.620   2.419  -0.868  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.772   1.838  -1.350  1.00  0.00           C  
HETATM   16  O1  UNL     1       7.925   2.601  -1.489  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.723   0.495  -1.678  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.561  -0.259  -1.534  1.00  0.00           C  
HETATM   19  N4  UNL     1       0.435  -0.104   0.315  1.00  0.00           N  
HETATM   20  C15 UNL     1      -0.805   0.419   0.235  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.966   1.894   0.033  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.155   2.677  -0.052  1.00  0.00           C  
HETATM   23  S1  UNL     1      -0.469   4.244  -0.277  1.00  0.00           S  
HETATM   24  C18 UNL     1      -2.131   3.879  -0.259  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.276   4.676  -0.389  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.536   4.101  -0.335  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.564   2.743  -0.151  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.452   1.975  -0.025  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.164   2.531  -0.076  1.00  0.00           C  
HETATM   30  N5  UNL     1      -1.862  -0.397   0.341  1.00  0.00           N  
HETATM   31  C24 UNL     1      -1.729  -1.706   0.523  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.016  -2.235   2.739  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.530  -3.885   2.312  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.670  -2.441   2.118  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.331  -1.555   0.335  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.336  -3.445  -1.324  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.310  -4.619   0.071  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.761  -3.531  -0.237  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.358  -4.837   0.953  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.059  -2.966   0.740  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.052  -1.745   0.558  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.164  -0.292   1.230  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.241  -1.340  -1.628  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.278   0.071  -1.144  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.559   2.147  -0.340  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.615   3.476  -0.597  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.613   2.707  -0.761  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.616   0.039  -2.053  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.590  -1.311  -1.811  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.215   2.375   0.010  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.159   5.732  -0.530  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.432   4.692  -0.432  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.559   2.280  -0.107  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.630   0.908   0.116  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   31
CONECT    5    6    6   39
CONECT    6    7
CONECT    7    8    8   31
CONECT    8    9   19
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   13   18
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   18   48
CONECT   18   49
CONECT   19   20   20
CONECT   20   21   30
CONECT   21   22   22   29
CONECT   22   23   50
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   51
CONECT   26   27   27   52
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   30   31   31
END

HMDB0258494
     RDKit          3D
StemRegenin 1
 54 58  0  0  0  0  0  0  0  0999 V2000
   -4.6577   -2.8328    2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.5835    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -3.6369   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -2.7020    0.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -3.8346    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -3.5406    0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.2288    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -1.4083    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.9087    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.1037    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.4848   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.3398   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    1.6749   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    2.4189   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    1.8378   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247    2.6011   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    0.4950   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -0.2592   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.1045    0.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.4195    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.8940    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.6771   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    4.2437   -0.2766 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    3.8788   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    4.6758   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    4.1010   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    2.7432   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.9748   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    2.5310   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.3972    0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.7057    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -2.2347    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -3.8847    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.4405    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -1.5552    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -3.4449   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -4.6189    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -3.5308   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -4.8371    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.9665    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.7446    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -0.2924    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -1.3399   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    0.0709   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.1471   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    3.4759   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    2.7067   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    0.0392   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898   -1.3111   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.3749    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    5.7323   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    4.6917   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    2.2795   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.9083    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  2  0
 31  4  1  0
 31  7  1  0
 18 12  1  0
 29 21  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₃N₅OS

Average Molecular Weight

429.54

Monoisotopic Molecular Weight

429.162331555

IUPAC Name

4-(2-{[2-(1-benzothiophen-3-yl)-9-(propan-2-yl)-9H-purin-6-yl]amino}ethyl)phenol

Traditional Name

4-(2-{[2-(1-benzothiophen-3-yl)-9-isopropylpurin-6-yl]amino}ethyl)phenol

CAS Registry Number

Not Available

SMILES

CC(C)N1C=NC2=C1N=C(N=C2NCCC1=CC=C(O)C=C1)C1=CSC2=CC=CC=C12

InChI Identifier

InChI=1S/C24H23N5OS/c1-15(2)29-14-26-21-23(25-12-11-16-7-9-17(30)10-8-16)27-22(28-24(21)29)19-13-31-20-6-4-3-5-18(19)20/h3-10,13-15,30H,11-12H2,1-2H3,(H,25,27,28)

InChI Key

BGFHMYJZJZLMHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Benzothiophene
1-benzothiophene
Aminopyrimidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
N-substituted imidazole
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Thiophene
Heteroaromatic compound
Azole
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.57	ALOGPS
logP	5.81	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.26 m³·mol⁻¹	ChemAxon
Polarizability	47.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	224.799	30932474
DeepCCS	[M+Na]+	199.971	30932474
AllCCS	[M+H]+	205.4	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	197.6	32859911
AllCCS	[M+Na-2H]-	197.3	32859911
AllCCS	[M+HCOO]-	197.2	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.	4.92 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1917 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2361.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	267.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	743.7 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	630.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	67.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1135.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	647.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1603.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	146.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	122.7 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
StemRegenin 1	CC(C)N1C=NC2=C1N=C(N=C2NCCC1=CC=C(O)C=C1)C1=CSC2=CC=CC=C12	4631.4	Standard polar	33892256
StemRegenin 1	CC(C)N1C=NC2=C1N=C(N=C2NCCC1=CC=C(O)C=C1)C1=CSC2=CC=CC=C12	3726.2	Standard non polar	33892256
StemRegenin 1	CC(C)N1C=NC2=C1N=C(N=C2NCCC1=CC=C(O)C=C1)C1=CSC2=CC=CC=C12	4246.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
StemRegenin 1,2TMS,isomer #1	CC(C)N1C=NC2=C(N(CCC3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C(C3=CSC4=CC=CC=C34)N=C21	4027.5	Semi standard non polar	33892256
StemRegenin 1,2TMS,isomer #1	CC(C)N1C=NC2=C(N(CCC3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C(C3=CSC4=CC=CC=C34)N=C21	3680.9	Standard non polar	33892256
StemRegenin 1,2TMS,isomer #1	CC(C)N1C=NC2=C(N(CCC3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C(C3=CSC4=CC=CC=C34)N=C21	4717.9	Standard polar	33892256
StemRegenin 1,2TBDMS,isomer #1	CC(C)N1C=NC2=C(N(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C(C3=CSC4=CC=CC=C34)N=C21	4375.3	Semi standard non polar	33892256
StemRegenin 1,2TBDMS,isomer #1	CC(C)N1C=NC2=C(N(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C(C3=CSC4=CC=CC=C34)N=C21	4086.4	Standard non polar	33892256
StemRegenin 1,2TBDMS,isomer #1	CC(C)N1C=NC2=C(N(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C(C3=CSC4=CC=CC=C34)N=C21	4802.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - StemRegenin 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-3569400000-a4bdf3eea588d270470d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - StemRegenin 1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - StemRegenin 1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - StemRegenin 1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - StemRegenin 1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - StemRegenin 1 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

Chemspider ID

28424133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46199207

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 StemRegenin 1 (HMDB0258494)

MOL for HMDB0258494 (StemRegenin 1)

3D MOL for HMDB0258494 (StemRegenin 1)

3D SDF for HMDB0258494 (StemRegenin 1)

3D-SDF for HMDB0258494 (StemRegenin 1)

PDB for HMDB0258494 (StemRegenin 1)

3D PDB for HMDB0258494 (StemRegenin 1)

SMILES for HMDB0258494 (StemRegenin 1)

INCHI for HMDB0258494 (StemRegenin 1)

Structure for HMDB0258494 (StemRegenin 1)

3D Structure for HMDB0258494 (StemRegenin 1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra