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Showing metabocard for (4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium (HMDB0253002)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:10:08 UTC
Update Date2021-09-26 23:05:58 UTC
HMDB IDHMDB0253002
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium
Description(4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium, also known as morpholin-4-ium-4-methoxyphenyl(morpholino)phosphinodithioate, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on (4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

  Mrv1652309112113102D          

 23 25  0  0  0  0            999 V2000
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.7289    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.5539    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1579    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
  3  4  2  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
  3  8  1  0  0  0  0
  6  9  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  2   9   1  16  -1
M  END
Download

3D MOL for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

HMDB0253002
     RDKit          3D
(4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.7009    3.8634   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    2.9308    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.0988    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    2.1496   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    1.3164   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.4210    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.6609    0.4328 P   0  0  0  0  0  4  0  0  0  0  0  0
    0.7695   -1.0915    2.4088 S   0  0  0  0  0  1  0  0  0  0  0  0
    1.9180    0.2618   -0.5573 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.6403    0.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    2.3764   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    1.3023   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    0.5622   -0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -0.0015    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.0864    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -2.0928   -0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.2668   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -3.3834    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -4.5782   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -4.4719   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -3.2609   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3650    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    1.2023    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    4.7498   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    3.3540   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    4.1541   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.8344   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.3521   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    3.0747    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    2.8253   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    1.7924   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.6884   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.7737    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.4439    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.8888    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.6493    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -2.6162   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.3228   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -3.1055    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.4281    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -5.3494   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -4.3043   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -3.3475    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.2630   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.3326    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    1.1547    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 15 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  CHG  2   7   1   8  -1
M  END
Download

3D SDF for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

  Mrv1652309112113102D          

 23 25  0  0  0  0            999 V2000
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.7289    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.5539    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1579    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
  3  4  2  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
  3  8  1  0  0  0  0
  6  9  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  2   9   1  16  -1
M  END
> <DATABASE_ID>
HMDB0253002

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)[P+]([S-])(SN1CCOCC1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N2O3PS2/c1-18-14-2-4-15(5-3-14)21(22,16-6-10-19-11-7-16)23-17-8-12-20-13-9-17/h2-5H,6-13H2,1H3

> <INCHI_KEY>
CAJPYAWNIMBEDO-UHFFFAOYSA-N

> <FORMULA>
C15H23N2O3PS2

> <MOLECULAR_WEIGHT>
374.45

> <EXACT_MASS>
374.088771955

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.41224585275625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxyphenyl)(morpholin-4-yl)(morpholin-4-ylsulfanyl)-lambda5-phosphanethione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
0.9140045099999999

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8755272658428925

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3038556045852507

> <JCHEM_POLAR_SURFACE_AREA>
34.17

> <JCHEM_REFRACTIVITY>
98.2629

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methoxyphenyl)(morpholin-4-yl)(morpholin-4-ylsulfanyl)-lambda5-phosphanethione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

HMDB0253002
     RDKit          3D
(4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.7009    3.8634   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    2.9308    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.0988    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    2.1496   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    1.3164   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.4210    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.6609    0.4328 P   0  0  0  0  0  4  0  0  0  0  0  0
    0.7695   -1.0915    2.4088 S   0  0  0  0  0  1  0  0  0  0  0  0
    1.9180    0.2618   -0.5573 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.6403    0.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    2.3764   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    1.3023   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    0.5622   -0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -0.0015    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.0864    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -2.0928   -0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.2668   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -3.3834    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -4.5782   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -4.4719   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -3.2609   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3650    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    1.2023    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    4.7498   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    3.3540   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    4.1541   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.8344   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.3521   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    3.0747    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    2.8253   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    1.7924   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.6884   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.7737    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.4439    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.8888    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.6493    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -2.6162   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.3228   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -3.1055    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.4281    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -5.3494   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -4.3043   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -3.3475    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.2630   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.3326    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    1.1547    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 15 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  CHG  2   7   1   8  -1
M  END
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PDB for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

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      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.127  -2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.461  -4.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.461  -6.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.127  -7.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206  -4.977   0.000  0.00  0.00           C+0
HETATM    9  P   UNK     0       1.127  -8.827   0.000  0.00  0.00           P+1
HETATM   10  N   UNK     0      -0.413  -8.827   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.183 -10.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.723 -10.161   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.493  -8.827   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.723  -7.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.183  -7.494   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       1.127 -10.367   0.000  0.00  0.00           S-1
HETATM   17  S   UNK     0       2.667  -8.827   0.000  0.00  0.00           S+0
HETATM   18  N   UNK     0       3.437 -10.161   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.977 -10.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747 -11.495   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.977 -12.828   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.437 -12.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -11.495   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   16   17                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END
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3D PDB for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

COMPND    HMDB0253002
HETATM    1  C1  UNL     1      -4.701   3.863  -0.693  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.467   2.931   0.344  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.363   2.099   0.364  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.432   2.150  -0.646  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.328   1.316  -0.624  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.138   0.421   0.406  1.00  0.00           C  
HETATM    7  P1  UNL     1       0.297  -0.661   0.433  1.00  0.00           P1+
HETATM    8  S1  UNL     1       0.770  -1.091   2.409  1.00  0.00           S1-
HETATM    9  S2  UNL     1       1.918   0.262  -0.557  1.00  0.00           S  
HETATM   10  N1  UNL     1       2.523   1.640   0.369  1.00  0.00           N  
HETATM   11  C6  UNL     1       3.401   2.376  -0.555  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.257   1.302  -1.230  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.973   0.562  -0.319  1.00  0.00           O  
HETATM   14  C8  UNL     1       4.228  -0.001   0.684  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.424   1.086   1.387  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.105  -2.093  -0.465  1.00  0.00           N  
HETATM   17  C10 UNL     1      -1.516  -2.267  -0.659  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.999  -3.383   0.260  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.429  -4.578  -0.103  1.00  0.00           O  
HETATM   20  C12 UNL     1      -0.151  -4.472  -0.603  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.582  -3.261  -0.013  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.071   0.365   1.425  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.161   1.202   1.383  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.046   4.750  -0.638  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.504   3.354  -1.665  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.778   4.154  -0.730  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.542   2.834  -1.468  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.591   1.352  -1.417  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.010   3.075   0.028  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.794   2.825  -1.344  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.977   1.792  -1.914  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.585   0.688  -1.862  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.522  -0.774   0.341  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.917  -0.444   1.421  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.133   1.889   1.743  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.851   0.649   2.234  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.720  -2.616  -1.699  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.033  -1.323  -0.435  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.711  -3.106   1.287  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.104  -3.428   0.230  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.481  -5.349  -0.419  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.148  -4.304  -1.716  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.655  -3.348   1.081  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.591  -3.263  -0.504  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.957  -0.333   2.261  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.893   1.155   2.187  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   22
CONECT    7    8    9   16
CONECT    9   10
CONECT   10   11   15
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14
CONECT   14   15   33   34
CONECT   15   35   36
CONECT   16   17   21
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20
CONECT   20   21   41   42
CONECT   21   43   44
CONECT   22   23   23   45
CONECT   23   46
END
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SMILES for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

COC1=CC=C(C=C1)[P+]([S-])(SN1CCOCC1)N1CCOCC1
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INCHI for HMDB0253002 ((4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium)

InChI=1S/C15H23N2O3PS2/c1-18-14-2-4-15(5-3-14)21(22,16-6-10-19-11-7-16)23-17-8-12-20-13-9-17/h2-5H,6-13H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulphanyl-sulphidophosphaniumGenerator
(4-Methoxyphenyl)(morpholin-4-yl)(morpholin-4-ylsulphanyl)--phosphanethioneHMDB
Morpholin-4-ium-4-methoxyphenyl(morpholino)phosphinodithioateHMDB
Chemical FormulaC15H23N2O3PS2
Average Molecular Weight374.45
Monoisotopic Molecular Weight374.088771955
IUPAC Name(4-methoxyphenyl)(morpholin-4-yl)(morpholin-4-ylsulfanyl)-lambda5-phosphanethione
Traditional Name(4-methoxyphenyl)(morpholin-4-yl)(morpholin-4-ylsulfanyl)-lambda5-phosphanethione
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)[P+]([S-])(SN1CCOCC1)N1CCOCC1
InChI Identifier
InChI=1S/C15H23N2O3PS2/c1-18-14-2-4-15(5-3-14)21(22,16-6-10-19-11-7-16)23-17-8-12-20-13-9-17/h2-5H,6-13H2,1H3
InChI KeyCAJPYAWNIMBEDO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Morpholine
  • Oxazinane
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organothiophosphorus compound
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organophosphorus compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic zwitterion
  • Organic salt
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-3496000000-d6b8d2c7f26ce08c981e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Methoxyphenyl)-morpholin-4-yl-morpholin-4-ylsulfanyl-sulfidophosphanium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102435401
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]