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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:37 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033080

Secondary Accession Numbers

HMDB33080

Metabolite Identification

Common Name

Antibiotic CJ 15544

Description

Antibiotic CJ 15544, also known as CJ 15544, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Antibiotic CJ 15544 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209342D          

 31 36  0  0  0  0            999 V2000
   -2.4994    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0033080
     RDKit          3D
Antibiotic CJ 15544
 65 70  0  0  0  0  0  0  0  0999 V2000
   -4.1761    2.3475   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.8944   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    2.1445    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    0.4255   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.2616   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -0.0205   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.3446   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    1.4548   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.6335   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    1.0821   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    2.4293   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.8075   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    1.2697   -0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    1.4242    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.8937    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.4604    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.8482    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.2964    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.6733   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.1702    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -2.5322    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6632   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -1.3970   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.6275    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.0499    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.1275    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.4411    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -1.7292   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -2.3718   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.8017   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -0.4412   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    1.4951   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    2.7390   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.1155   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    2.5012   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    1.8655    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    1.5754    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    3.2417    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.6825   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.7108   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    2.0425    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3717   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.4479   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    2.5780   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078    0.5894   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.3514    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    2.4941    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -0.8042    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    0.8213    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.3966   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -2.9827   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -0.3009    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    1.0589    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.3852    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -2.6089    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.5383   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -2.2699    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.5362    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.5761   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.7093   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -3.3103   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.1539    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.5055   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -0.3249   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.1522    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31  4  1  0
 28  5  1  0
 24  6  1  0
 19  9  1  0
 22 12  1  0
 20 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
M  END


  Mrv0541 02241209342D          

 31 36  0  0  0  0            999 V2000
   -2.4994    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033080

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(=O)C56O)C3(C)CCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3

> <INCHI_KEY>
YHVXQLPNJVSDTP-UHFFFAOYSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.5339

> <EXACT_MASS>
430.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59539896225468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18,20,22-trihydroxy-9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-dien-19-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.208893878333332

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.50774257854428

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.775137580469929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5927347046217344

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
113.87549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,20,22-trihydroxy-6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-dien-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033080
     RDKit          3D
Antibiotic CJ 15544
 65 70  0  0  0  0  0  0  0  0999 V2000
   -4.1761    2.3475   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.8944   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    2.1445    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    0.4255   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.2616   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -0.0205   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.3446   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    1.4548   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.6335   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    1.0821   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    2.4293   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.8075   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    1.2697   -0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    1.4242    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.8937    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.4604    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.8482    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.2964    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.6733   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.1702    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -2.5322    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6632   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -1.3970   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.6275    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.0499    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.1275    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.4411    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -1.7292   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -2.3718   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.8017   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -0.4412   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    1.4951   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    2.7390   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.1155   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    2.5012   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    1.8655    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    1.5754    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    3.2417    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.6825   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.7108   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    2.0425    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3717   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.4479   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    2.5780   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078    0.5894   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.3514    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    2.4941    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -0.8042    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    0.8213    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.3966   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -2.9827   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -0.3009    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    1.0589    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.3852    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -2.6089    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.5383   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -2.2699    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.5362    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.5761   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.7093   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -3.3103   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.1539    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.5055   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -0.3249   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.1522    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31  4  1  0
 28  5  1  0
 24  6  1  0
 19  9  1  0
 22 12  1  0
 20 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.665   0.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.665  -0.717   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.331  -1.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.996  -0.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.996   0.828   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.331   1.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.790  -1.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.707  -1.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.364   0.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.707   1.429   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.790   1.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.880  -0.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.738   1.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.083   2.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.568   2.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.442   3.885   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.962   3.258   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.011   5.462   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.008   3.457   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.008   0.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.996   2.375   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.833   0.086   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.539  -1.465   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.094   1.143   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.906   3.859   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.817  -1.751   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.199  -3.161   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.676  -3.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.527  -3.915   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.527  -5.462   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.037  -3.513   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20   26                                             
CONECT    3    2    4   28                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   11   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   15                                                  
CONECT   11    5   10   17                                                  
CONECT   12    9   13   23                                                  
CONECT   13   12   14   19   22                                             
CONECT   14   13   15   25                                                  
CONECT   15   10   14   16   24                                             
CONECT   16   15   17   18                                                  
CONECT   17   11   16                                                       
CONECT   18   16   19                                                       
CONECT   19   13   18                                                       
CONECT   20    2                                                            
CONECT   21    5                                                            
CONECT   22   13                                                            
CONECT   23   12                                                            
CONECT   24   15                                                            
CONECT   25   14                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28                                                       
CONECT   28    3   27   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0033080
HETATM    1  C1  UNL     1      -4.176   2.348  -1.501  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.277   1.894  -0.358  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.103   2.144   0.923  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.104   0.426  -0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.981  -0.262  -0.407  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.522  -0.020  -0.368  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.085   1.345  -0.682  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.354   1.455  -1.097  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.378   0.634  -0.917  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.682   1.082  -1.473  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.654   2.429  -1.802  1.00  0.00           O  
HETATM   12  C11 UNL     1       4.797   0.807  -0.460  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.985   1.270  -0.940  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.481   1.424   0.886  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.397   0.894   1.527  1.00  0.00           O  
HETATM   16  C13 UNL     1       3.436  -0.460   1.780  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.112  -0.848   2.123  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.439  -0.296   1.067  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.242  -0.673  -0.187  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.524  -1.170   0.414  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.500  -2.532   0.587  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.729  -0.663  -0.244  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.613  -1.397  -0.590  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.001  -0.627   0.914  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.777  -0.050   2.053  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.231  -2.128   0.832  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.681  -2.441   0.734  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.349  -1.729  -0.438  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.011  -2.372  -1.755  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.811  -1.802  -0.211  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.314  -0.441  -0.478  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.284   1.495  -2.228  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.139   2.739  -1.176  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.569   3.115  -2.064  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.404   2.501  -0.230  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.139   1.865   0.667  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.684   1.575   1.765  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.118   3.242   1.117  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.107  -0.683  -1.193  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.643   1.711  -1.562  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.147   2.042   0.206  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.622   2.372  -1.652  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.905   0.448  -2.350  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.444   2.578  -2.769  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.608   0.589  -1.260  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.422   1.351   1.484  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.300   2.494   0.726  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.179  -0.804   2.485  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.476   0.821   1.248  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.741  -1.397  -0.822  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.177  -2.983  -0.241  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.847  -0.301   2.044  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.631   1.059   2.025  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.284  -0.385   2.999  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.162  -2.609   1.748  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.258  -2.538  -0.074  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.247  -2.270   1.674  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.786  -3.536   0.519  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.925  -2.576  -1.853  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.397  -1.709  -2.551  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.599  -3.310  -1.820  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.080  -2.154   0.826  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.330  -2.505  -0.926  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.829  -0.325  -1.458  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.007  -0.152   0.367  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    5   31
CONECT    5    6   28
CONECT    6    7   24   39
CONECT    7    8   40   41
CONECT    8    9    9   42
CONECT    9   10   19
CONECT   10   11   12   43
CONECT   11   44
CONECT   12   13   14   22
CONECT   13   45
CONECT   14   15   46   47
CONECT   15   16
CONECT   16   17   20   48
CONECT   17   18
CONECT   18   19   24   49
CONECT   19   20   50
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   23
CONECT   24   25   26
CONECT   25   52   53   54
CONECT   26   27   55   56
CONECT   27   28   57   58
CONECT   28   29   30
CONECT   29   59   60   61
CONECT   30   31   62   63
CONECT   31   64   65
END

HMDB0033080
     RDKit          3D
Antibiotic CJ 15544
 65 70  0  0  0  0  0  0  0  0999 V2000
   -4.1761    2.3475   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.8944   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    2.1445    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    0.4255   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.2616   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -0.0205   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.3446   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    1.4548   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.6335   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    1.0821   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    2.4293   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.8075   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    1.2697   -0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    1.4242    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.8937    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.4604    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.8482    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.2964    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.6733   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.1702    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -2.5322    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6632   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -1.3970   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.6275    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.0499    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.1275    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.4411    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -1.7292   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -2.3718   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.8017   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -0.4412   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    1.4951   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    2.7390   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.1155   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    2.5012   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    1.8655    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    1.5754    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    3.2417    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.6825   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.7108   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    2.0425    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3717   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.4479   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    2.5780   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078    0.5894   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.3514    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    2.4941    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -0.8042    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    0.8213    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.3966   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -2.9827   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -0.3009    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    1.0589    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.3852    2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -2.6089    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.5383   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -2.2699    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.5362    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.5761   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.7093   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -3.3103   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.1539    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.5055   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -0.3249   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.1522    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31  4  1  0
 28  5  1  0
 24  6  1  0
 19  9  1  0
 22 12  1  0
 20 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CJ 15544	HMDB

Chemical Formula

C₂₅H₃₄O₆

Average Molecular Weight

430.5339

Monoisotopic Molecular Weight

430.23553882

IUPAC Name

18,20,22-trihydroxy-9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-dien-19-one

Traditional Name

18,20,22-trihydroxy-6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-dien-19-one

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(=O)C56O)C3(C)CCC2(C)CC1

InChI Identifier

InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3

InChI Key

YHVXQLPNJVSDTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033080)
Cell membrane (HMDB: HMDB0033080)

Cellular substructure

Extracellular (HMDB: HMDB0033080)
Membrane (HMDB: HMDB0033080)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033080)

Source

Endogenous

Endogenous (HMDB: HMDB0033080)

Plant

Plant (HMDB: HMDB0033080)

Animal

Animal (HMDB: HMDB0033080)

Exogenous

Food

Food (HMDB: HMDB0033080)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033080)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033080)

Cellular process

Cell signaling (HMDB: HMDB0033080)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033080)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033080)

Nutrient

Nutrient (HMDB: HMDB0033080)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033080)

Emulsifier (HMDB: HMDB0033080)

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
Water Solubility	0.28 g/L	ALOGPS
logP	2.78	ALOGPS
logP	2.21	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.78	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	113.88 m³·mol⁻¹	ChemAxon
Polarizability	46.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.999	31661259
DarkChem	[M-H]-	192.525	31661259
DeepCCS	[M+H]+	209.512	30932474
DeepCCS	[M-H]-	207.154	30932474
DeepCCS	[M-2H]-	240.747	30932474
DeepCCS	[M+Na]+	215.913	30932474
AllCCS	[M+H]+	201.9	32859911
AllCCS	[M+H-H2O]+	199.8	32859911
AllCCS	[M+NH4]+	203.9	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.0	32859911
AllCCS	[M+HCOO]-	208.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antibiotic CJ 15544	CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(=O)C56O)C3(C)CCC2(C)CC1	3316.5	Standard polar	33892256
Antibiotic CJ 15544	CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(=O)C56O)C3(C)CCC2(C)CC1	3087.8	Standard non polar	33892256
Antibiotic CJ 15544	CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(=O)C56O)C3(C)CCC2(C)CC1	3273.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antibiotic CJ 15544,1TMS,isomer #1	CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C)COC6OC(C4C6(O)C5=O)C3(C)CCC2(C)CC1	3555.4	Semi standard non polar	33892256
Antibiotic CJ 15544,1TMS,isomer #2	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O)COC6OC(C4C6(O)C5=O)C3(C)CCC2(C)CC1	3529.6	Semi standard non polar	33892256
Antibiotic CJ 15544,1TMS,isomer #3	CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O[Si](C)(C)C)C5=O)C3(C)CCC2(C)CC1	3557.0	Semi standard non polar	33892256
Antibiotic CJ 15544,2TMS,isomer #1	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O[Si](C)(C)C)COC6OC(C4C6(O)C5=O)C3(C)CCC2(C)CC1	3529.8	Semi standard non polar	33892256
Antibiotic CJ 15544,2TMS,isomer #2	CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C)COC6OC(C4C6(O[Si](C)(C)C)C5=O)C3(C)CCC2(C)CC1	3563.0	Semi standard non polar	33892256
Antibiotic CJ 15544,2TMS,isomer #3	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O)COC6OC(C4C6(O[Si](C)(C)C)C5=O)C3(C)CCC2(C)CC1	3540.1	Semi standard non polar	33892256
Antibiotic CJ 15544,3TMS,isomer #1	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O[Si](C)(C)C)COC6OC(C4C6(O[Si](C)(C)C)C5=O)C3(C)CCC2(C)CC1	3535.6	Semi standard non polar	33892256
Antibiotic CJ 15544,1TBDMS,isomer #1	CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O)C5=O)C3(C)CCC2(C)CC1	3796.8	Semi standard non polar	33892256
Antibiotic CJ 15544,1TBDMS,isomer #2	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O)COC6OC(C4C6(O)C5=O)C3(C)CCC2(C)CC1	3764.5	Semi standard non polar	33892256
Antibiotic CJ 15544,1TBDMS,isomer #3	CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5=O)C3(C)CCC2(C)CC1	3800.2	Semi standard non polar	33892256
Antibiotic CJ 15544,2TBDMS,isomer #1	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O)C5=O)C3(C)CCC2(C)CC1	4007.1	Semi standard non polar	33892256
Antibiotic CJ 15544,2TBDMS,isomer #2	CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5=O)C3(C)CCC2(C)CC1	4034.6	Semi standard non polar	33892256
Antibiotic CJ 15544,2TBDMS,isomer #3	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5=O)C3(C)CCC2(C)CC1	4018.6	Semi standard non polar	33892256
Antibiotic CJ 15544,3TBDMS,isomer #1	CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5=O)C3(C)CCC2(C)CC1	4224.8	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 - Antibiotic CJ 15544 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-1731900000-a79541e537646adb4039	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic CJ 15544 GC-MS (3 TMS) - 70eV, Positive	splash10-001r-3900018000-52cb1cd837e32cb9ee4c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic CJ 15544 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 10V, Positive-QTOF	splash10-001i-0001900000-39eb06d67dd26a5a53e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 20V, Positive-QTOF	splash10-01q9-3415900000-939ea7d4ff0642589a04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 40V, Positive-QTOF	splash10-0159-9242300000-a58572c95d8116db1ef2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 10V, Negative-QTOF	splash10-004i-0000900000-69826e18b59c6fe53c1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 20V, Negative-QTOF	splash10-01t9-0001900000-fb4d80b1d6db998aa101	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 40V, Negative-QTOF	splash10-03dj-0237900000-e2a216aa7b3b2f200585	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 10V, Negative-QTOF	splash10-004i-0000900000-d272a08ad49f2974aa83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 20V, Negative-QTOF	splash10-004i-0003900000-93fe887659671ad7a0f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 40V, Negative-QTOF	splash10-03dj-0009400000-9cb7fb4ecda668ba06a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 10V, Positive-QTOF	splash10-001i-0000900000-a7810366203a3b7c7ef3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 20V, Positive-QTOF	splash10-001i-2304900000-a0868eabd7f0117b0a7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic CJ 15544 40V, Positive-QTOF	splash10-00u6-9402300000-6e272836bdab91631bd3	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011075

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

85181596

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Antibiotic CJ 15544 (HMDB0033080)

MOL for HMDB0033080 (Antibiotic CJ 15544)

3D MOL for HMDB0033080 (Antibiotic CJ 15544)

3D SDF for HMDB0033080 (Antibiotic CJ 15544)

3D-SDF for HMDB0033080 (Antibiotic CJ 15544)

PDB for HMDB0033080 (Antibiotic CJ 15544)

3D PDB for HMDB0033080 (Antibiotic CJ 15544)

SMILES for HMDB0033080 (Antibiotic CJ 15544)

INCHI for HMDB0033080 (Antibiotic CJ 15544)

Structure for HMDB0033080 (Antibiotic CJ 15544)

3D Structure for HMDB0033080 (Antibiotic CJ 15544)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra