Showing metabocard for 4-Glutathionyl cyclophosphamide (MMDBc0030016)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:50:46 UTC
Update Date2024-04-30 19:44:00 UTC
Metabolite IDMMDBc0030016
Metabolite Identification
Common Name4-Glutathionyl cyclophosphamide
Description4-glutathionyl cyclophosphamide belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92308d2fd8>

Structure #1
  Mrv0541 02241206592D          

 34 34  0  0  0  0            999 V2000
    4.9285    8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    7.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    5.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    8.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    8.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    7.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172    9.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.3582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    3.0727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    9.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    7.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    6.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    4.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    3.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    6.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    8.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    9.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    7.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   10.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    9.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    3.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    4.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    3.7872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    5.1640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
 21  9  1  4  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 22 12  1  4  0  0  0
 13 22  2  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  2  0  0  0  0
 17 30  1  0  0  0  0
 23 33  1  0  0  0  0
 24 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92308d2fd8>

HMDB0060387
     RDKit          3D
4-Glutathionyl cyclophosphamide
 64 64  0  0  0  0  0  0  0  0999 V2000
   -5.3487    0.4683    1.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    1.6757    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    2.4543    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    1.6133    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    1.2364   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    2.2820   -1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    0.0372   -0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -1.1467    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -1.6149    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.0288    0.4778 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.7420   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.1726   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    1.3160   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    1.5653   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.3959   -0.7266 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1276    0.2691   -2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.7247    0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -0.3723    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -0.3208    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -0.4550   -0.1529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    2.0108    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    3.0739   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    4.6504    0.5224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.1288   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.2899   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -2.3247   -1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -3.2301   -0.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -4.3486   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -5.6273   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -6.7150   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -5.5885    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211    2.5846    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237    2.2991    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413    3.7943   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027    0.3594    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070    0.5762    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.3859   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.3902    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    2.6725    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    2.2408    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.7258    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    2.2437   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -1.0382    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -0.8654    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -2.5424    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.1489    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.6694   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.3782   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    1.6374   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.8554   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -0.3675    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.3308    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213    0.5983    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -1.2098    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    2.1425    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.1930    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    2.9770   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    3.0478   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -1.3653    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.2949   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -4.3878   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -4.1902   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -5.9362    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    4.0357   -1.0479 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  1  0
  5  7  2  3
  7  8  1  0
  8  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
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 15 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 24 11  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
 34 64  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f92308d2fd8>

Structure #1
  Mrv0541 02241206592D          

 34 34  0  0  0  0            999 V2000
    4.9285    8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    7.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    5.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    8.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    8.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    7.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172    9.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.3582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    3.0727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    9.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    7.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    6.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    4.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    3.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    6.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    8.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    9.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    7.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   10.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    9.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    3.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    4.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    3.7872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    5.1640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
 21  9  1  4  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 22 12  1  4  0  0  0
 13 22  2  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  2  0  0  0  0
 17 30  1  0  0  0  0
 23 33  1  0  0  0  0
 24 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030016

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CCC(O)=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)

> <INCHI_KEY>
CXEDBYAXQXFDHD-UHFFFAOYSA-N

> <FORMULA>
C17H30Cl2N5O8PS

> <MOLECULAR_WEIGHT>
566.394

> <EXACT_MASS>
565.092975577

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.986728614895824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[2-({2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ⁵-oxazaphosphinan-4-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.769134570686334

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8868592547197314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8950479424658644

> <JCHEM_PKA_STRONGEST_BASIC>
9.535799536795711

> <JCHEM_POLAR_SURFACE_AREA>
207.36999999999998

> <JCHEM_REFRACTIVITY>
125.88339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C17H30cl2N5O8PS

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92308d2fd8>

HMDB0060387
     RDKit          3D
4-Glutathionyl cyclophosphamide
 64 64  0  0  0  0  0  0  0  0999 V2000
   -5.3487    0.4683    1.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    1.6757    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    2.4543    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    1.6133    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    1.2364   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    2.2820   -1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    0.0372   -0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -1.1467    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -1.6149    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.0288    0.4778 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.7420   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.1726   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    1.3160   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    1.5653   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.3959   -0.7266 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1276    0.2691   -2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.7247    0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -0.3723    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -0.3208    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -0.4550   -0.1529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    2.0108    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    3.0739   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    4.6504    0.5224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.1288   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.2899   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -2.3247   -1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -3.2301   -0.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -4.3486   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -5.6273   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -6.7150   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -5.5885    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211    2.5846    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237    2.2991    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413    3.7943   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027    0.3594    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070    0.5762    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.3859   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.3902    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    2.6725    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    2.2408    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.7258    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    2.2437   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -1.0382    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -0.8654    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -2.5424    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.1489    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.6694   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.3782   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    1.6374   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.8554   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -0.3675    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.3308    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213    0.5983    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -1.2098    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    2.1425    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.1930    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    2.9770   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    3.0478   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -1.3653    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -2.2949   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -4.3878   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -4.1902   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -5.9362    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    4.0357   -1.0479 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  1  0
  5  7  2  3
  7  8  1  0
  8  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
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 15 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 24 11  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
 34 64  1  0
M  END
Download

PDB for #<Metabolite:0x00007f92308d2fd8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       9.200  15.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.020  14.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.375  10.103   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.830   4.402   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.450   4.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.600   5.736   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.910   4.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.822   9.576   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.679  15.706   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.481  11.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.932  16.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.661  12.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.287  12.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.195   9.113   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.232  16.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.393  13.663   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.112  17.622   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       3.290   4.402   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0      10.220   5.736   0.000  0.00  0.00          Cl+0
HETATM   20  N   UNK     0       7.485  17.159   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       3.946  14.189   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       7.108  11.619   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       6.463   7.596   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       7.140   5.736   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       9.735  12.082   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.052  15.243   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.964  17.749   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.573  14.652   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.845  19.139   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.559  17.095   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.090   6.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.090   8.059   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       7.910   7.069   0.000  0.00  0.00           P+0
HETATM   34  S   UNK     0       4.748   9.639   0.000  0.00  0.00           S+0
CONECT    1    2   11                                                       
CONECT    2    1   13                                                       
CONECT    3    8   14                                                       
CONECT    4    6   18                                                       
CONECT    5    7   19                                                       
CONECT    6    4   24                                                       
CONECT    7    5   24                                                       
CONECT    8    3   32                                                       
CONECT    9   15   21                                                       
CONECT   10   12   34                                                       
CONECT   11    1   17   20                                                  
CONECT   12   10   16   22                                                  
CONECT   13    2   22   25                                                  
CONECT   14    3   23   34                                                  
CONECT   15    9   26   27                                                  
CONECT   16   12   21   28                                                  
CONECT   17   11   29   30                                                  
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20   11                                                            
CONECT   21    9   16                                                       
CONECT   22   12   13                                                       
CONECT   23   14   33                                                       
CONECT   24    6    7   33                                                  
CONECT   25   13                                                            
CONECT   26   15                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   17                                                            
CONECT   31   33                                                            
CONECT   32    8   33                                                       
CONECT   33   23   24   31   32                                             
CONECT   34   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END
Download

3D PDB for #<Metabolite:0x00007f92308d2fd8>

COMPND    HMDB0060387
HETATM    1  N1  UNL     1      -5.349   0.468   1.141  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.037   1.676   0.417  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.927   2.454   1.083  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.656   1.613   1.146  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.194   1.236  -0.205  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.999   2.282  -1.120  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.981   0.037  -0.533  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.104  -1.147   0.195  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.022  -1.615   1.079  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.566  -2.029   0.478  1.00  0.00           S  
HETATM   11  C7  UNL     1       1.575  -0.742  -0.118  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.250  -0.173  -1.453  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.588   1.316  -1.449  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.584   1.565  -0.480  1.00  0.00           O  
HETATM   15  P1  UNL     1       3.775   0.396  -0.727  1.00  0.00           P  
HETATM   16  O3  UNL     1       4.128   0.269  -2.167  1.00  0.00           O  
HETATM   17  N3  UNL     1       5.211   0.725   0.188  1.00  0.00           N  
HETATM   18  C10 UNL     1       5.531  -0.372   1.081  1.00  0.00           C  
HETATM   19  C11 UNL     1       7.009  -0.321   1.375  1.00  0.00           C  
HETATM   20 CL1  UNL     1       7.943  -0.455  -0.153  1.00  0.00          CL  
HETATM   21  C12 UNL     1       5.316   2.011   0.755  1.00  0.00           C  
HETATM   22  C13 UNL     1       5.137   3.074  -0.297  1.00  0.00           C  
HETATM   23 CL2  UNL     1       5.288   4.650   0.522  1.00  0.00          CL  
HETATM   24  N4  UNL     1       3.021  -1.129  -0.193  1.00  0.00           N  
HETATM   25  C14 UNL     1      -2.543  -2.290  -0.706  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.769  -2.325  -1.301  1.00  0.00           O  
HETATM   27  N5  UNL     1      -1.677  -3.230  -0.875  1.00  0.00           N  
HETATM   28  C15 UNL     1      -2.025  -4.349  -1.716  1.00  0.00           C  
HETATM   29  C16 UNL     1      -2.001  -5.627  -0.971  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.270  -6.715  -1.522  1.00  0.00           O  
HETATM   31  O6  UNL     1      -1.669  -5.588   0.363  1.00  0.00           O  
HETATM   32  C17 UNL     1      -6.221   2.585   0.373  1.00  0.00           C  
HETATM   33  O7  UNL     1      -7.324   2.299   0.928  1.00  0.00           O  
HETATM   34  O8  UNL     1      -6.141   3.794  -0.295  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.403   0.359   1.141  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.007   0.576   2.139  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.711   1.386  -0.609  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.746   3.390   0.550  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.280   2.672   2.109  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.872   2.241   1.641  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.788   0.726   1.770  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.319   2.244  -2.077  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.021  -1.038   0.870  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.976  -0.865   1.957  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.434  -2.542   1.614  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.639   0.149   0.587  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.887  -0.669  -2.259  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.233  -0.378  -1.759  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.998   1.637  -2.425  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.681   1.855  -1.145  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.958  -0.368   2.024  1.00  0.00           H  
HETATM   52  H18 UNL     1       5.293  -1.331   0.560  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.321   0.598   1.877  1.00  0.00           H  
HETATM   54  H20 UNL     1       7.315  -1.210   1.996  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.362   2.142   1.162  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.610   2.193   1.610  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.925   2.977  -1.099  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.186   3.048  -0.835  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.317  -1.365   0.780  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.842  -2.295  -2.317  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.219  -4.388  -2.508  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.019  -4.190  -2.168  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.355  -5.936   1.021  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.750   4.036  -1.048  1.00  0.00           H  
CONECT    1    2   35   36
CONECT    2    3   32   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7    7
CONECT    6   42
CONECT    7    8
CONECT    8    9   25   43
CONECT    9   10   44   45
CONECT   10   11
CONECT   11   12   24   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15
CONECT   15   16   16   17   24
CONECT   17   18   21
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   24   59
CONECT   25   26   27   27
CONECT   26   60
CONECT   27   28
CONECT   28   29   61   62
CONECT   29   30   30   31
CONECT   31   63
CONECT   32   33   33   34
CONECT   34   64
END
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SMILES for #<Metabolite:0x00007f92308d2fd8>

NC(CCC(O)=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(O)=NCC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f92308d2fd8>

InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)
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SynonymsNot Available
Molecular FormulaC17H30Cl2N5O8PS
Average Mass566.394
Monoisotopic Mass565.092975577
IUPAC Name2-amino-4-{[2-({2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ⁵-oxazaphosphinan-4-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional NameC17H30cl2N5O8PS
CAS Registry NumberNot Available
SMILES
NC(CCC(O)=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)
InChI KeyCXEDBYAXQXFDHD-UHFFFAOYSA-N