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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:59:56 UTC

Update Date

2021-09-26 23:15:21 UTC

HMDB ID

HMDB0258440

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sporidesmin D

Description

18180-71-7 belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 18180-71-7 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Sporidesmin d is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sporidesmin D 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


  Mrv1533004201500062D          

 32 35  0  0  0  0            999 V2000
   -0.3047   -2.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -4.0169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -2.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -2.3859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -4.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -4.2993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -4.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -1.0465    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0258440
     RDKit          3D
Sporidesmin D
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.8486   -1.9011    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.6221    1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.1485    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    1.0174    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    1.1513    3.8694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    1.7570    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.6487    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    0.7828   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.0168    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.8623   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -2.2197   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.7986   -1.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.2439   -2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.4778   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.6402   -1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.7208   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.3552   -2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -1.4417   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.7592    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -2.9681   -1.0757 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -3.8571    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.5401   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.0182   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    0.8084    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.4282    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.5004   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    2.7167   -1.6468 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    3.8152   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.2023    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.5686    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.3003   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    3.6267   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -2.2638    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388   -2.6165    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -1.8723    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    2.4275    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -2.4626   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -2.8148   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -2.4343   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.8513   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.5580   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.7196   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.1559   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -2.8181    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.5672    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.1503    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -3.8374   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -4.9505    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -3.4882    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.5790    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -0.1858   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -1.6725   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    3.6915    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    3.6028   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    4.8641   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    3.2283    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.7520    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    4.1806    0.1864 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  9  3  1  0
 31 14  1  0
 31  7  1  0
 26 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
M  END


  Mrv1533004201500062D          

 32 35  0  0  0  0            999 V2000
   -0.3047   -2.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -4.0169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -2.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -2.3859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -4.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -4.2993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -4.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -1.0465    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258440

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2N(C)C3N4C(=O)C(C)(SC)N(C)C(=O)C4(SC)C(O)C3(O)C2=CC(Cl)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H26ClN3O6S2/c1-18(31-6)16(26)24-15-19(28,14(25)20(24,32-7)17(27)23(18)3)9-8-10(21)12(29-4)13(30-5)11(9)22(15)2/h8,14-15,25,28H,1-7H3

> <INCHI_KEY>
CKKYQBFKVBEKFR-UHFFFAOYSA-N

> <FORMULA>
C20H26ClN3O6S2

> <MOLECULAR_WEIGHT>
504.01

> <EXACT_MASS>
503.0951556

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.30055309302638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-chloro-8,9-dihydroxy-13,14-dimethoxy-4,5,16-trimethyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.2282558240000006

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.421421126670072

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.895370098496516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.873927230166008

> <JCHEM_POLAR_SURFACE_AREA>
102.78000000000002

> <JCHEM_REFRACTIVITY>
123.83259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-8,9-dihydroxy-13,14-dimethoxy-4,5,16-trimethyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258440
     RDKit          3D
Sporidesmin D
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.8486   -1.9011    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.6221    1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.1485    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    1.0174    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    1.1513    3.8694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    1.7570    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.6487    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    0.7828   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.0168    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.8623   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -2.2197   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.7986   -1.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.2439   -2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.4778   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.6402   -1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.7208   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.3552   -2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -1.4417   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.7592    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -2.9681   -1.0757 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -3.8571    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.5401   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.0182   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    0.8084    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.4282    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.5004   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    2.7167   -1.6468 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    3.8152   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.2023    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.5686    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.3003   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    3.6267   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -2.2638    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388   -2.6165    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -1.8723    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    2.4275    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -2.4626   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -2.8148   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -2.4343   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.8513   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.5580   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.7196   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.1559   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -2.8181    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.5672    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.1503    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -3.8374   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -4.9505    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -3.4882    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.5790    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -0.1858   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -1.6725   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    3.6915    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    3.6028   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    4.8641   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    3.2283    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.7520    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    4.1806    0.1864 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  9  3  1  0
 31 14  1  0
 31  7  1  0
 26 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -0.569  -5.480   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.596  -4.473   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.051  -4.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.341  -6.491   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       1.176  -7.498   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       3.795  -6.996   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.960  -5.989   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.671  -4.476   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.019  -3.733   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.211  -2.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.143  -4.787   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.671  -4.978   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.836  -3.971   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.546  -2.459   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.291  -4.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.536  -2.956   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      12.830  -4.454   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      13.581  -3.109   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      11.580  -5.989   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.035  -6.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.416  -6.996   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.705  -8.509   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.961  -6.491   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       9.091  -8.025   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       7.827  -8.905   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.612  -7.234   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.957  -8.628   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.488  -6.181   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.834  -7.575   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.216  -3.971   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.926  -2.459   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.471  -1.953   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   28                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   19                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   12   24   26                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    7   11   29                                             
CONECT   29   28                                                            
CONECT   30    8    3   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0258440
HETATM    1  C1  UNL     1      -4.849  -1.901   2.272  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.919  -0.622   1.726  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.823   0.149   1.360  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.208   1.017   2.239  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -3.832   1.151   3.869  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -2.117   1.757   1.805  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.629   1.649   0.521  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.248   0.783  -0.341  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.355   0.017   0.060  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.990  -0.862  -0.803  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.632  -2.220  -0.944  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.619   0.799  -1.612  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.124   0.244  -2.844  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.379   1.478  -1.445  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.741   0.640  -1.098  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.079  -0.721  -1.277  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.595  -1.355  -2.240  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.997  -1.442  -0.357  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.355  -1.759   0.968  1.00  0.00           C  
HETATM   20  S1  UNL     1       2.611  -2.968  -1.076  1.00  0.00           S  
HETATM   21  C14 UNL     1       3.677  -3.857   0.086  1.00  0.00           C  
HETATM   22  N3  UNL     1       3.141  -0.540  -0.159  1.00  0.00           N  
HETATM   23  C15 UNL     1       4.519  -1.018  -0.269  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.832   0.808   0.143  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.608   1.428   0.926  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.674   1.500  -0.404  1.00  0.00           C  
HETATM   27  S2  UNL     1       2.258   2.717  -1.647  1.00  0.00           S  
HETATM   28  C18 UNL     1       3.435   3.815  -0.804  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.793   2.202   0.566  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.692   1.569   1.793  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.524   2.300  -0.162  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.812   3.627  -0.468  1.00  0.00           O  
HETATM   33  H1  UNL     1      -3.804  -2.264   2.292  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.439  -2.616   1.673  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.327  -1.872   3.276  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.669   2.428   2.539  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.656  -2.463  -0.528  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.472  -2.815  -0.536  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.592  -2.434  -2.034  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.013  -0.851  -2.915  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.198   0.558  -2.905  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.599   0.720  -3.688  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.149   2.156  -2.292  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.489  -2.818   1.264  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.258  -1.567   0.961  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.860  -1.150   1.769  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.750  -3.837  -0.193  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.389  -4.950   0.138  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.524  -3.488   1.140  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.856  -1.579   0.601  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.196  -0.186  -0.457  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.580  -1.672  -1.188  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.407   3.691   0.290  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.437   3.603  -1.195  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.196   4.864  -1.104  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.187   3.228   0.742  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.134   0.752   1.775  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.290   4.181   0.186  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    6    7    7   36
CONECT    7    8   31
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11
CONECT   11   37   38   39
CONECT   12   13   14
CONECT   13   40   41   42
CONECT   14   15   31   43
CONECT   15   16   26
CONECT   16   17   17   18
CONECT   18   19   20   22
CONECT   19   44   45   46
CONECT   20   21
CONECT   21   47   48   49
CONECT   22   23   24
CONECT   23   50   51   52
CONECT   24   25   25   26
CONECT   26   27   29
CONECT   27   28
CONECT   28   53   54   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   32
CONECT   32   58
END

HMDB0258440
     RDKit          3D
Sporidesmin D
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.8486   -1.9011    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.6221    1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.1485    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    1.0174    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    1.1513    3.8694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    1.7570    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.6487    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    0.7828   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.0168    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.8623   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -2.2197   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.7986   -1.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.2439   -2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.4778   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.6402   -1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.7208   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.3552   -2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -1.4417   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.7592    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -2.9681   -1.0757 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -3.8571    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.5401   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.0182   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    0.8084    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.4282    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.5004   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    2.7167   -1.6468 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    3.8152   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.2023    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.5686    1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.3003   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    3.6267   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -2.2638    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388   -2.6165    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -1.8723    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    2.4275    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -2.4626   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -2.8148   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -2.4343   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.8513   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.5580   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.7196   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.1559   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -2.8181    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.5672    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.1503    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -3.8374   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -4.9505    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -3.4882    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.5790    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -0.1858   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -1.6725   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    3.6915    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    3.6028   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    4.8641   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    3.2283    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.7520    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    4.1806    0.1864 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  8 12  1  0
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  9  3  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
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 23 52  1  0
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 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sporidesmin	MeSH
Sporidesmin e	MeSH
Isosporidesmin b	MeSH
Sporidesmin H	MeSH
Sporidesmin b	MeSH
Sporidesmin C	MeSH
Sporidesmin a	MeSH
Sporidesmin F	MeSH
Sporidesmin g	MeSH

Chemical Formula

C₂₀H₂₆ClN₃O₆S₂

Average Molecular Weight

504.01

Monoisotopic Molecular Weight

503.0951556

IUPAC Name

12-chloro-8,9-dihydroxy-13,14-dimethoxy-4,5,16-trimethyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

12-chloro-8,9-dihydroxy-13,14-dimethoxy-4,5,16-trimethyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

COC1=C2N(C)C3N4C(=O)C(C)(SC)N(C)C(=O)C4(SC)C(O)C3(O)C2=CC(Cl)=C1OC

InChI Identifier

InChI=1S/C20H26ClN3O6S2/c1-18(31-6)16(26)24-15-19(28,14(25)20(24,32-7)17(27)23(18)3)9-8-10(21)12(29-4)13(30-5)11(9)22(15)2/h8,14-15,25,28H,1-7H3

InChI Key

CKKYQBFKVBEKFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
19-oxosteroid
3-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
16-hydroxysteroid
Pyranone
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Lactone
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Aldehyde
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)

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	1.46	ALOGPS
logP	2.23	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.83 m³·mol⁻¹	ChemAxon
Polarizability	49.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.611	30932474
DeepCCS	[M-H]-	205.22	30932474
DeepCCS	[M-2H]-	238.106	30932474
DeepCCS	[M+Na]+	213.7	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	204.4	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	207.9	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	211.8	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sporidesmin D	COC1=C2N(C)C3N4C(=O)C(C)(SC)N(C)C(=O)C4(SC)C(O)C3(O)C2=CC(Cl)=C1OC	5144.1	Standard polar	33892256
Sporidesmin D	COC1=C2N(C)C3N4C(=O)C(C)(SC)N(C)C(=O)C4(SC)C(O)C3(O)C2=CC(Cl)=C1OC	3353.0	Standard non polar	33892256
Sporidesmin D	COC1=C2N(C)C3N4C(=O)C(C)(SC)N(C)C(=O)C4(SC)C(O)C3(O)C2=CC(Cl)=C1OC	3624.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sporidesmin D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporidesmin D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporidesmin D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporidesmin D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporidesmin D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sporidesmin D GC-MS (TBDMS_2_1) - 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084286

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 Sporidesmin D (HMDB0258440)

MOL for HMDB0258440 (Sporidesmin D)

3D MOL for HMDB0258440 (Sporidesmin D)

3D SDF for HMDB0258440 (Sporidesmin D)

3D-SDF for HMDB0258440 (Sporidesmin D)

PDB for HMDB0258440 (Sporidesmin D)

3D PDB for HMDB0258440 (Sporidesmin D)

SMILES for HMDB0258440 (Sporidesmin D)

INCHI for HMDB0258440 (Sporidesmin D)

Structure for HMDB0258440 (Sporidesmin D)

3D Structure for HMDB0258440 (Sporidesmin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra