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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:21 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033030

Secondary Accession Numbers

HMDB33030

Metabolite Identification

Common Name

(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C

Description

(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C, also known as antibiotic CJ 14258, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 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 05061307572D          

 31 36  0  0  0  0            999 V2000
    5.7801   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    2.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0033030
     RDKit          3D
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C
 69 74  0  0  0  0  0  0  0  0999 V2000
   -4.4483   -2.4141   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.4675    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -1.2737    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.1621    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.5292   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.4023    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.7943    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.7076    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.2400    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -1.8375    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.1440    1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -1.1152    1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.9405    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.1588    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    0.9516    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    1.0837   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.5303   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.4672   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.7962   -1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    0.8007   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.0583    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.6367   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.8407   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    0.7099   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.2271   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    2.1171   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.7071   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    1.7783   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    1.4514   -2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    2.0843   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.6793   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532   -1.9815   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -2.3645   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -3.4371    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   -2.0603    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112   -0.3753    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -1.0804    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -2.1898    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    1.2585    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.7145    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -1.7522    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.4155    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    0.3197    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.0394    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -1.8735    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -3.6573    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -1.8994   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.3084    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.7464    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    1.9750   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.6345   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.0934   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.8761   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.5088    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.3453   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.3428   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.0147   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.7722   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.8637   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    2.1970   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    3.0025    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    3.6506   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    1.9785   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.4010   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    1.8547   -3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    2.8102   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    2.2674    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    0.4997   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.6127    0.1814 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 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
 21  9  1  0
 22 13  1  0
 22 18  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
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
M  END


  Mrv0541 05061307572D          

 31 36  0  0  0  0            999 V2000
    5.7801   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    2.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033030

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3

> <INCHI_KEY>
FTZQOXPOWUWXJV-UHFFFAOYSA-N

> <FORMULA>
C25H38O6

> <MOLECULAR_WEIGHT>
434.5656

> <EXACT_MASS>
434.266838948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.70183256031578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-8-(propan-2-yl)-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.4880830773333313

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30186653095188

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.641245048342045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537741225534483

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
113.70319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-isopropyl-2,5-dimethyl-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033030
     RDKit          3D
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C
 69 74  0  0  0  0  0  0  0  0999 V2000
   -4.4483   -2.4141   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.4675    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -1.2737    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.1621    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.5292   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.4023    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.7943    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.7076    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.2400    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -1.8375    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.1440    1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -1.1152    1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.9405    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.1588    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    0.9516    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    1.0837   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.5303   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.4672   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.7962   -1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    0.8007   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.0583    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.6367   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.8407   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    0.7099   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.2271   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    2.1171   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.7071   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    1.7783   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    1.4514   -2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    2.0843   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.6793   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532   -1.9815   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -2.3645   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -3.4371    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   -2.0603    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112   -0.3753    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -1.0804    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -2.1898    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    1.2585    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.7145    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -1.7522    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.4155    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    0.3197    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.0394    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -1.8735    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -3.6573    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -1.8994   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.3084    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.7464    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    1.9750   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.6345   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.0934   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.8761   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.5088    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.3453   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.3428   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.0147   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.7722   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.8637   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    2.1970   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    3.0025    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    3.6506   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    1.9785   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.4010   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    1.8547   -3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    2.8102   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    2.2674    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    0.4997   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.6127    0.1814 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 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
 21  9  1  0
 22 13  1  0
 22 18  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
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.790  -0.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.123  -0.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.129   5.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.575   4.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.090  -0.077   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.412   0.713   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.605   2.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.085   4.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.481   5.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.985   4.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.047   3.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.433   0.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.387   1.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.648   0.463   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.618   2.239   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.977   2.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.114   2.604   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.172   1.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.390   1.508   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.020   3.213   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.463  -0.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.618   3.876   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.546   4.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.554   3.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.687   2.337   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.275   1.388   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.830  -2.139   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.917   0.814   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.251   4.585   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.978  -0.234   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.059   4.417   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    6   14                                                       
CONECT    6    5   15                                                       
CONECT    7    8   13                                                       
CONECT    8    7   23                                                       
CONECT    9   10   23                                                       
CONECT   10    9   24                                                       
CONECT   11   16   29                                                       
CONECT   12    1    2   13                                                  
CONECT   13    7   12   17                                                  
CONECT   14    5   18   21                                                  
CONECT   15    6   17   24                                                  
CONECT   16   11   19   26                                                  
CONECT   17   13   15   23                                                  
CONECT   18   14   20   25                                                  
CONECT   19   16   25   30                                                  
CONECT   20   18   24   31                                                  
CONECT   21   14   27   30                                                  
CONECT   22   25   29   31                                                  
CONECT   23    3    8    9   17                                             
CONECT   24    4   10   15   20                                             
CONECT   25   18   19   22   28                                             
CONECT   26   16                                                            
CONECT   27   21                                                            
CONECT   28   25                                                            
CONECT   29   11   22                                                       
CONECT   30   19   21                                                       
CONECT   31   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0033030
HETATM    1  C1  UNL     1      -4.448  -2.414  -0.323  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.654  -1.467   0.625  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.670  -1.274   1.776  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.463  -0.162   0.036  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.342   0.529  -0.049  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.919   0.402   0.345  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.648  -0.794   1.180  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.672  -0.708   1.972  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.711  -1.240   1.014  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.925  -1.838   1.726  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.170  -3.144   1.308  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.073  -1.115   1.557  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.493  -0.941   0.240  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.533   0.159   0.263  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.405   0.952   1.428  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.448   1.084  -0.904  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.151   1.530  -1.137  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.412   0.467  -1.587  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.065   0.796  -1.790  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.456   0.801  -0.502  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.222  -0.058   0.292  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.315  -0.637  -0.615  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.912  -1.841  -1.196  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.013   0.710  -0.777  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.311  -0.227  -1.933  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.358   2.117  -1.292  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.585   2.707  -0.636  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.686   1.778  -0.851  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.974   1.451  -2.288  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.029   2.084  -0.227  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.637   0.679  -0.497  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.453  -1.981  -0.421  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.974  -2.365  -1.331  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.414  -3.437   0.060  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.879  -2.060   1.016  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.311  -0.375   2.325  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.666  -1.080   1.302  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.665  -2.190   2.375  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.673   1.258   1.094  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.381  -0.715   2.044  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.610  -1.752   0.686  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.607  -1.415   2.832  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.859   0.320   2.303  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.278  -2.039   0.422  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.692  -1.873   2.789  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.547  -3.657   2.091  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.976  -1.899  -0.059  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.543  -0.308   0.254  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.996   1.746   1.241  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.070   1.975  -0.678  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.842   0.635  -1.846  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.765   0.093  -2.591  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.636   1.876  -0.173  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.806   0.509   1.091  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.741  -2.345  -1.398  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.401   0.343  -2.869  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.463  -1.015  -2.041  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.243  -0.772  -1.690  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.453   2.864  -1.016  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.424   2.197  -2.366  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.457   3.003   0.397  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.785   3.651  -1.215  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.936   1.978  -2.566  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.105   0.401  -2.529  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.245   1.855  -3.018  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.561   2.810  -0.844  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.002   2.267   0.845  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.822   0.500  -1.543  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.491   0.613   0.181  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   42   43
CONECT    9   10   21   44
CONECT   10   11   12   45
CONECT   11   46
CONECT   12   13
CONECT   13   14   22   47
CONECT   14   15   16   48
CONECT   15   49
CONECT   16   17   50   51
CONECT   17   18
CONECT   18   19   22   52
CONECT   19   20
CONECT   20   21   24   53
CONECT   21   22   54
CONECT   22   23
CONECT   23   55
CONECT   24   25   26
CONECT   25   56   57   58
CONECT   26   27   59   60
CONECT   27   28   61   62
CONECT   28   29   30
CONECT   29   63   64   65
CONECT   30   31   66   67
CONECT   31   68   69
END

HMDB0033030
     RDKit          3D
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C
 69 74  0  0  0  0  0  0  0  0999 V2000
   -4.4483   -2.4141   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.4675    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -1.2737    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.1621    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.5292   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.4023    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.7943    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.7076    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.2400    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -1.8375    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.1440    1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -1.1152    1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.9405    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.1588    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    0.9516    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    1.0837   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.5303   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.4672   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.7962   -1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    0.8007   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.0583    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.6367   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.8407   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    0.7099   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.2271   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    2.1171   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.7071   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    1.7783   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    1.4514   -2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    2.0843   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.6793   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532   -1.9815   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -2.3645   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -3.4371    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   -2.0603    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112   -0.3753    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -1.0804    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -2.1898    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    1.2585    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.7145    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -1.7522    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.4155    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    0.3197    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.0394    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -1.8735    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -3.6573    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -1.8994   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.3084    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.7464    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    1.9750   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.6345   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.0934   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.8761   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.5088    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.3453   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.3428   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.0147   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.7722   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.8637   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    2.1970   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    3.0025    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    3.6506   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    1.9785   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.4010   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    1.8547   -3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    2.8102   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    2.2674    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    0.4997   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.6127    0.1814 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 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
 21  9  1  0
 22 13  1  0
 22 18  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
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Antibiotic CJ 14258	HMDB
CJ 14258	HMDB

Chemical Formula

C₂₅H₃₈O₆

Average Molecular Weight

434.5656

Monoisotopic Molecular Weight

434.266838948

IUPAC Name

2,5-dimethyl-8-(propan-2-yl)-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

Traditional Name

8-isopropyl-2,5-dimethyl-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1

InChI Identifier

InChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3

InChI Key

FTZQOXPOWUWXJV-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

Substituents

Diterpenoid
Furopyran
Monosaccharide
Oxane
Pyran
Furan
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033030)
Membrane (HMDB: HMDB0033030)

Not Available

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
Water Solubility	0.3 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.49	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	113.7 m³·mol⁻¹	ChemAxon
Polarizability	48.7 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]+	199.176	31661259
DarkChem	[M-H]-	190.607	31661259
DeepCCS	[M+H]+	208.458	30932474
DeepCCS	[M-H]-	206.1	30932474
DeepCCS	[M-2H]-	240.119	30932474
DeepCCS	[M+Na]+	215.347	30932474
AllCCS	[M+H]+	205.1	32859911
AllCCS	[M+H-H2O]+	203.0	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.6	32859911
AllCCS	[M-H]-	206.7	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C	CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1	3091.4	Standard polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C	CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1	3050.9	Standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C	CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1	3330.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,1TMS,isomer #1	CC(C)C1=C2C3CCC4C(O)OC5C(O[Si](C)(C)C)COC6OC(C4C65O)C3(C)CCC2(C)CC1	3525.0	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,1TMS,isomer #2	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C)OC5C(O)COC6OC(C4C65O)C3(C)CCC2(C)CC1	3515.9	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,1TMS,isomer #3	CC(C)C1=C2C3CCC4C(O)OC5C(O)COC6OC(C4C65O[Si](C)(C)C)C3(C)CCC2(C)CC1	3519.9	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,2TMS,isomer #1	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C)OC5C(O[Si](C)(C)C)COC6OC(C4C65O)C3(C)CCC2(C)CC1	3519.6	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,2TMS,isomer #2	CC(C)C1=C2C3CCC4C(O)OC5C(O[Si](C)(C)C)COC6OC(C4C65O[Si](C)(C)C)C3(C)CCC2(C)CC1	3513.9	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,2TMS,isomer #3	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C)OC5C(O)COC6OC(C4C65O[Si](C)(C)C)C3(C)CCC2(C)CC1	3503.6	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,3TMS,isomer #1	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C)OC5C(O[Si](C)(C)C)COC6OC(C4C65O[Si](C)(C)C)C3(C)CCC2(C)CC1	3495.1	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,1TBDMS,isomer #1	CC(C)C1=C2C3CCC4C(O)OC5C(O[Si](C)(C)C(C)(C)C)COC6OC(C4C65O)C3(C)CCC2(C)CC1	3747.2	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,1TBDMS,isomer #2	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C(C)(C)C)OC5C(O)COC6OC(C4C65O)C3(C)CCC2(C)CC1	3736.5	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,1TBDMS,isomer #3	CC(C)C1=C2C3CCC4C(O)OC5C(O)COC6OC(C4C65O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1	3750.3	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,2TBDMS,isomer #1	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C(C)(C)C)OC5C(O[Si](C)(C)C(C)(C)C)COC6OC(C4C65O)C3(C)CCC2(C)CC1	3969.3	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,2TBDMS,isomer #2	CC(C)C1=C2C3CCC4C(O)OC5C(O[Si](C)(C)C(C)(C)C)COC6OC(C4C65O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1	3976.1	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,2TBDMS,isomer #3	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C(C)(C)C)OC5C(O)COC6OC(C4C65O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1	3975.9	Semi standard non polar	33892256
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C,3TBDMS,isomer #1	CC(C)C1=C2C3CCC4C(O[Si](C)(C)C(C)(C)C)OC5C(O[Si](C)(C)C(C)(C)C)COC6OC(C4C65O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1	4191.4	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 - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3422900000-d507fef51cad6d1d5414	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C GC-MS (3 TMS) - 70eV, Positive	splash10-000i-2310019000-eb71bcc379c72be5fa87	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 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 - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 10V, Positive-QTOF	splash10-000i-0001900000-1c62e61e7d8c7d9eb745	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 20V, Positive-QTOF	splash10-0670-2302900000-b26d0f64698f8a410db3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 40V, Positive-QTOF	splash10-066r-9344200000-a2e98fa60de217608075	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 10V, Negative-QTOF	splash10-001i-0003900000-6d742c38b0475f39a8b5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 20V, Negative-QTOF	splash10-015i-1005900000-8e4a3efbc3420e34470e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 40V, Negative-QTOF	splash10-0006-9008000000-f9710587c995df3fde8c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 10V, Positive-QTOF	splash10-000i-0000900000-164367b01a8c6d6dd295	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 20V, Positive-QTOF	splash10-000i-1305900000-cc6974d4bc1d6d4f18af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 40V, Positive-QTOF	splash10-00du-6902000000-3d9cc82a8e00bddc9234	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 10V, Negative-QTOF	splash10-001i-0000900000-0a4df791b27f80f1b510	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 20V, Negative-QTOF	splash10-001i-0000900000-890e62357a269cef2b9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 40V, Negative-QTOF	splash10-001r-0003900000-55d34d79899e02f3cfb4	2021-09-24	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

FDB013127

KNApSAcK ID

C00016106

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

85200143

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 (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C (HMDB0033030)

MOL for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

3D MOL for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

3D SDF for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

3D-SDF for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

PDB for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

3D PDB for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

SMILES for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

INCHI for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

Structure for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

3D Structure for HMDB0033030 ((12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra