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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:45:30 UTC

Update Date

2021-09-23 22:45:31 UTC

HMDB ID

HMDB0303031

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Spirosta-3,5-diene

Description

Spirosta-3,5-diene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Spirosta-3,5-diene can be found in fenugreek, which makes spirosta-3,5-diene a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212342D          

 29 34  0  0  0  0            999 V2000
   -3.6941    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2652    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8363    2.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8363    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9797    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    3.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3071    3.5867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3071    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    4.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    4.4118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4505    4.8243    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 18  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 20  1  1  0  0  0
 17 13  1  0  0  0  0
 17 22  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  4  0  0  0
 21 25  1  6  0  0  0
M  END

HMDB0303031
     RDKit          3D
Spirosta-3,5-diene
 69 74  0  0  0  0  0  0  0  0999 V2000
    7.0244    0.3672   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.3167   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -1.0798   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.5669   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.3920    0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2099    0.6322    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    0.6847    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.1190   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.8729   -0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3658    0.5118   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.4809   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.6349   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.2822   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.3282   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -0.1328   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588   -0.1857   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074    0.4730   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    1.2738    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    1.4436    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    0.1511    0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8700   -0.9198    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.0821    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    1.4125    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    1.1795    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.0376    1.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1894   -1.1968    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.3588    1.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4134   -0.7711    1.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1114   -0.8497    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437    1.3008   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -0.4839   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191    0.3798   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.0857   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -1.0024   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.7944   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.3498   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.8941    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.0988    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    1.7519    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.9449   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.0758   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.4632   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.4536   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.7228   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    0.7254   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.0734   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -0.5323   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -0.7788   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7542    0.4131   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    2.3208    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.9421    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    2.2875   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    1.7188    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -1.4470    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -1.6502    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.4761    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.5228    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.8774    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    2.1253    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    2.1292    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.0990    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798   -1.5196    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.8027    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -2.0442    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    1.1165    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.7601    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1272    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.8914    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -0.5500    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
  7  2  1  0
 27  9  1  0
 28  5  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 28 66  1  6
 29 67  1  0
 29 68  1  0
 29 69  1  0
M  END


  Mrv0541 02241212342D          

 29 34  0  0  0  0            999 V2000
   -3.6941    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2652    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8363    2.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8363    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9797    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    3.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3071    3.5867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3071    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    4.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    4.4118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4505    4.8243    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 18  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 20  1  1  0  0  0
 17 13  1  0  0  0  0
 17 22  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  4  0  0  0
 21 25  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303031

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1[C@H]2[C@H](CC3C4CC=C5C=CCC[C@]5(C)C4CC[C@]23C)O[C@]11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
YEQBGJNMHDZXRG-SXPVLPHSSA-N

> <FORMULA>
C27H40O2

> <MOLECULAR_WEIGHT>
396.6053

> <EXACT_MASS>
396.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.90966326646232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.952102324333332

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.049306403055083

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
119.71300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303031
     RDKit          3D
Spirosta-3,5-diene
 69 74  0  0  0  0  0  0  0  0999 V2000
    7.0244    0.3672   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.3167   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -1.0798   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.5669   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.3920    0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2099    0.6322    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    0.6847    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.1190   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.8729   -0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3658    0.5118   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.4809   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.6349   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.2822   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.3282   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -0.1328   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588   -0.1857   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074    0.4730   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    1.2738    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    1.4436    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    0.1511    0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8700   -0.9198    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.0821    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    1.4125    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    1.1795    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.0376    1.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1894   -1.1968    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.3588    1.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4134   -0.7711    1.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1114   -0.8497    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437    1.3008   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -0.4839   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191    0.3798   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.0857   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -1.0024   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.7944   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.3498   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.8941    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.0988    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    1.7519    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.9449   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.0758   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.4632   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.4536   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.7228   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    0.7254   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.0734   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -0.5323   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -0.7788   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7542    0.4131   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    2.3208    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.9421    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    2.2875   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    1.7188    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -1.4470    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -1.6502    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.4761    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.5228    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.8774    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    2.1253    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    2.1292    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.0990    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798   -1.5196    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.8027    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -2.0442    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    1.1165    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.7601    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1272    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.8914    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -0.5500    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
  7  2  1  0
 27  9  1  0
 28  5  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 28 66  1  6
 29 67  1  0
 29 68  1  0
 29 69  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      -6.896   2.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.229   2.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.229   0.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.896  -0.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.562   0.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.562   2.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.228   2.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.228  -0.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.895   0.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.895   2.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.895   5.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.228   4.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.227   5.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.561   4.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.561   2.845   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.106   2.845   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.106   4.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.562   3.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.561   5.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.227   6.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.440   6.695   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.440   5.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.316   7.784   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.774   9.005   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.440   8.235   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.774   5.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.107   6.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.107   8.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.441   9.005   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   18                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   20   17                                                  
CONECT   14   11   13   15   19                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13   22                                                  
CONECT   18    6                                                            
CONECT   19   14                                                            
CONECT   20   13   21   23                                                  
CONECT   21   20   22   26   25                                             
CONECT   22   17   21                                                       
CONECT   23   20                                                            
CONECT   24   25   28                                                       
CONECT   25   24   21                                                       
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   24   27   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

COMPND    HMDB0303031
HETATM    1  C1  UNL     1       7.024   0.367  -1.818  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.560   0.317  -1.416  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.030  -1.080  -1.637  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.248  -1.567  -0.417  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.425  -0.392   0.050  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.210   0.632   0.563  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.474   0.685   0.034  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.655   0.119  -0.959  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.649   0.873  -0.380  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.366   0.512  -1.141  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.342  -0.481  -0.254  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.807  -0.635  -0.517  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.065  -0.282  -1.939  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.518  -0.328  -2.201  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.414  -0.133  -1.258  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.859  -0.186  -1.560  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.707   0.473  -0.795  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.306   1.274   0.363  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.802   1.444   0.514  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.099   0.151   0.172  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.870  -0.920   0.982  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.664   0.082   0.494  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.074   1.413   0.886  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.760   1.180   1.582  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.011  -0.038   1.150  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.189  -1.197   2.102  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.445   0.359   1.018  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.413  -0.771   1.107  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.111  -0.850   2.455  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.444   1.301  -1.405  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.596  -0.484  -1.354  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.119   0.380  -2.915  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.038   1.086  -2.017  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.306  -1.002  -2.492  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.808  -1.794  -1.944  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.571  -2.350  -0.763  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.935  -1.894   0.365  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.192   0.099   0.647  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.823   1.752   0.119  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.854   1.945  -0.378  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.584   0.076  -2.136  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.143   1.463  -1.290  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.172  -1.454  -0.403  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.058  -1.723  -0.418  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.734   0.725  -2.254  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.585  -1.073  -2.563  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.905  -0.532  -3.214  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.177  -0.779  -2.434  1.00  0.00           H  
HETATM   49  H20 UNL     1      -7.754   0.413  -1.044  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.696   2.321   0.197  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.787   0.942   1.317  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.435   2.287  -0.085  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.690   1.719   1.603  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.598  -1.447   0.371  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.120  -1.650   1.342  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.371  -0.476   1.859  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.566  -0.523   1.451  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.743   1.877   1.631  1.00  0.00           H  
HETATM   59  H30 UNL     1      -2.016   2.125   0.045  1.00  0.00           H  
HETATM   60  H31 UNL     1      -0.164   2.129   1.461  1.00  0.00           H  
HETATM   61  H32 UNL     1      -0.952   1.099   2.671  1.00  0.00           H  
HETATM   62  H33 UNL     1       0.780  -1.520   2.521  1.00  0.00           H  
HETATM   63  H34 UNL     1      -0.760  -0.803   2.995  1.00  0.00           H  
HETATM   64  H35 UNL     1      -0.744  -2.044   1.637  1.00  0.00           H  
HETATM   65  H36 UNL     1       1.728   1.117   1.785  1.00  0.00           H  
HETATM   66  H37 UNL     1       1.975  -1.760   0.860  1.00  0.00           H  
HETATM   67  H38 UNL     1       2.637  -0.127   3.130  1.00  0.00           H  
HETATM   68  H39 UNL     1       3.126  -1.891   2.858  1.00  0.00           H  
HETATM   69  H40 UNL     1       4.186  -0.550   2.365  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    7   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    8   28
CONECT    6    7
CONECT    7   38   39
CONECT    8    9
CONECT    9   10   27   40
CONECT   10   11   41   42
CONECT   11   12   25   43
CONECT   12   13   22   44
CONECT   13   14   45   46
CONECT   14   15   15   47
CONECT   15   16   20
CONECT   16   17   17   48
CONECT   17   18   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   22
CONECT   21   54   55   56
CONECT   22   23   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   27
CONECT   26   62   63   64
CONECT   27   28   65
CONECT   28   29   66
CONECT   29   67   68   69
END

HMDB0303031
     RDKit          3D
Spirosta-3,5-diene
 69 74  0  0  0  0  0  0  0  0999 V2000
    7.0244    0.3672   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.3167   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -1.0798   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.5669   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.3920    0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2099    0.6322    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    0.6847    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.1190   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.8729   -0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3658    0.5118   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.4809   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.6349   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.2822   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -0.3282   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -0.1328   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588   -0.1857   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074    0.4730   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    1.2738    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    1.4436    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    0.1511    0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8700   -0.9198    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.0821    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    1.4125    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    1.1795    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.0376    1.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1894   -1.1968    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.3588    1.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4134   -0.7711    1.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1114   -0.8497    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437    1.3008   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -0.4839   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191    0.3798   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.0857   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -1.0024   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.7944   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.3498   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.8941    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.0988    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    1.7519    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.9449   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.0758   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.4632   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.4536   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.7228   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    0.7254   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.0734   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -0.5323   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -0.7788   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7542    0.4131   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    2.3208    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.9421    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    2.2875   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    1.7188    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -1.4470    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -1.6502    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -0.4761    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.5228    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.8774    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    2.1253    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    2.1292    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.0990    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798   -1.5196    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.8027    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -2.0442    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    1.1165    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.7601    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1272    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.8914    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -0.5500    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
  7  2  1  0
 27  9  1  0
 28  5  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 28 66  1  6
 29 67  1  0
 29 68  1  0
 29 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₂

Average Molecular Weight

396.6053

Monoisotopic Molecular Weight

396.302830524

IUPAC Name

(2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene

Traditional Name

(2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3C4CC=C5C=CCC[C@]5(C)C4CC[C@]23C)O[C@]11CCC(C)CO1

InChI Identifier

InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1

InChI Key

YEQBGJNMHDZXRG-SXPVLPHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
Steroid
Ketal
Oxane
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.39	ALOGPS
logP	5.95	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	119.71 m³·mol⁻¹	ChemAxon
Polarizability	48.91 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	204.242	32859911
AllCCS	[M+H-H2O]+	201.897	32859911
AllCCS	[M+Na]+	207.022	32859911
AllCCS	[M+NH4]+	206.403	32859911
AllCCS	[M-H]-	206.361	32859911
AllCCS	[M+Na-2H]-	207.561	32859911
AllCCS	[M+HCOO]-	209.041	32859911
DeepCCS	[M-2H]-	237.804	30932474
DeepCCS	[M+Na]+	213.369	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 10V, Positive-QTOF	splash10-0002-6069000000-675cf7f3fb4d6cb8f242	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 20V, Positive-QTOF	splash10-0kus-5193000000-5e5da8b863cc0eb94c8a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 40V, Positive-QTOF	splash10-100r-9073000000-7221bc0bd6cbd63dbb2a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 10V, Negative-QTOF	splash10-0002-4019000000-c0ad58573c9162edefb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 20V, Negative-QTOF	splash10-000t-2039000000-ef970e39db370fcebe4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 40V, Negative-QTOF	splash10-014i-9043000000-05bf46444082a66b084c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 10V, Positive-QTOF	splash10-0002-0009000000-da23443cbb49ca2bd11f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 20V, Positive-QTOF	splash10-0f92-0398000000-daa3b7f341c02d34fde9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 40V, Positive-QTOF	splash10-05bf-9651000000-e282f6139ce4601a8cc2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 10V, Negative-QTOF	splash10-0002-0009000000-6a4833272e2724162c45	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 20V, Negative-QTOF	splash10-0002-0009000000-6dabaa4c347de6ad76e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirosta-3,5-diene 40V, Negative-QTOF	splash10-002k-0009000000-26b03a99a29e576a17e3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007367

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

Not Available

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

Not Available

Showing metabocard for Spirosta-3,5-diene (HMDB0303031)

MOL for HMDB0303031 (Spirosta-3,5-diene)

3D MOL for HMDB0303031 (Spirosta-3,5-diene)

3D SDF for HMDB0303031 (Spirosta-3,5-diene)

3D-SDF for HMDB0303031 (Spirosta-3,5-diene)

PDB for HMDB0303031 (Spirosta-3,5-diene)

3D PDB for HMDB0303031 (Spirosta-3,5-diene)

SMILES for HMDB0303031 (Spirosta-3,5-diene)

INCHI for HMDB0303031 (Spirosta-3,5-diene)

Structure for HMDB0303031 (Spirosta-3,5-diene)

3D Structure for HMDB0303031 (Spirosta-3,5-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra