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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:25:36 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038143

Secondary Accession Numbers

HMDB38143

Metabolite Identification

Common Name

Calamin

Description

Calamin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on Calamin.

Structure

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

  Mrv0541 01251306312D          

 37 41  0  0  0  0            999 V2000
   -3.3000   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -9.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0145  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855  -10.6268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -8.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -9.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8711   -8.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1566   -8.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1566   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4421   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -8.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -7.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7441   -6.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -6.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -9.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3000  -11.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4434   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0145   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -8.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289  -11.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434  -11.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723   -9.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -8.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  1  0  0  0  0
  8  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 10 15  1  6  0  0  0
  6 16  1  1  0  0  0
 11 18  1  6  0  0  0
 17 18  1  0  0  0  0
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 17 21  2  0  0  0  0
 13 22  2  0  0  0  0
 12 23  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
  4 25  2  0  0  0  0
 29  3  1  1  0  0  0
  3  2  1  0  0  0  0
 26  2  1  0  0  0  0
 26 27  1  0  0  0  0
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  2 30  1  1  0  0  0
 26 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0038143
     RDKit          3D
Calamin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.2758    4.7593   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    3.4654   -1.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    2.5730   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5828    1.1898   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.9554   -0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5680    1.0280   -1.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.2884    0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0801   -0.0885    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.5216   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.4235   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -3.5818   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -3.1297    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -1.9147   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -2.3916   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9183   -1.1665    2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.1289    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    1.2666    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.3668    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.3397   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6014    0.7133   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.3775    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9991    2.6770   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    3.7675    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    3.4661    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7924   -0.2981   -0.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6638   -1.7601   -2.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0050   -1.9907    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -1.0677   -0.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5514    5.5263   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0265    0.5326   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7464    1.8112    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2422   -4.3065   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -3.1616   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1307    1.4312    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.8993   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.1065   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6900   -2.9524   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 70  1  0
 29 71  1  0
 31 72  1  0
 35 73  1  6
M  END

  Mrv0541 01251306312D          

 37 41  0  0  0  0            999 V2000
   -3.3000   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -9.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0145  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 16  1  1  0  0  0
 11 18  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 13 22  2  0  0  0  0
 12 23  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
  4 25  2  0  0  0  0
 29  3  1  1  0  0  0
  3  2  1  0  0  0  0
 26  2  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  1  0  0  0
 26 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038143

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
DQSNUOLMAKKASD-KUNOYEQWSA-N

> <FORMULA>
C27H36O10

> <MOLECULAR_WEIGHT>
520.5687

> <EXACT_MASS>
520.230847372

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.90414314451954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.1645097439999978

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.183365513644887

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.813932051453392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858029142829878

> <JCHEM_POLAR_SURFACE_AREA>
156.03

> <JCHEM_REFRACTIVITY>
125.95119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038143
     RDKit          3D
Calamin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.2758    4.7593   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    3.4654   -1.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    2.5730   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    2.9421   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    1.1898   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.9554   -0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5680    1.0280   -1.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.2884    0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0801   -0.0885    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.5216   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.4235   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -3.5818   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -3.1297    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -1.9147   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -2.3916   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.9462   -1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -2.5711    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2312   -3.2655    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -1.1843    0.6234 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9183   -1.1665    2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.1289    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    1.2666    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.3668    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.3397   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6014    0.7133   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.3775    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5625    1.7096    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    2.6770   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    3.7675    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    3.4661    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    2.2553    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -0.2981   -0.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -1.3614   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -1.7601   -2.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.9739   -0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0050   -1.9907    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -1.0677   -0.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5514    5.5263   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    5.0935   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    4.7962   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    0.5326   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.0520    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.8112    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    1.0270   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.6121    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.2421    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    1.0000    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.1951   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -4.3065   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -3.1616   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -4.1357   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -4.2025    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -2.6074    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -3.3246    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -1.6665    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -3.2362   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -3.8375    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.2300    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.9795    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -1.4498    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.2191   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    1.6863    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    1.9323   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.3658    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    1.4312    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.8993   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.1065   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.6398   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.2739    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    2.6474   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    4.6887    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.8116    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.9524   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 37 36  1  1
 21  8  1  0
 37 24  1  0
 37 19  1  0
 31 27  2  0
 37 35  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  1
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 17 56  1  6
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 28 70  1  0
 29 71  1  0
 31 72  1  0
 35 73  1  6
M  END

HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0      -6.160 -17.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.494 -18.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.494 -19.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.160 -20.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.826 -19.837   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.826 -18.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.826 -15.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.160 -15.987   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.493 -17.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.493 -15.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.159 -15.217   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.159 -18.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.825 -17.527   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.825 -15.987   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.493 -14.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.826 -16.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.405 -12.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.159 -13.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.913 -12.771   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.389 -11.307   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.929 -11.307   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.508 -18.297   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.534 -19.103   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.493 -20.607   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.160 -22.147   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.827 -17.527   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.161 -18.297   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.161 -19.837   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.827 -20.607   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.494 -16.757   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.827 -15.987   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.827 -22.147   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -10.161 -21.377   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.495 -17.527   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.828 -18.297   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -11.495 -15.987   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -14.162 -17.527   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3   26   30                                             
CONECT    3    4   29    2                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    9    1   16                                             
CONECT    7    8   10                                                       
CONECT    8    1    7                                                       
CONECT    9    6   10   12   23                                             
CONECT   10    7   11    9   15                                             
CONECT   11   10   14   18                                                  
CONECT   12    9   13   23                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   11                                                       
CONECT   15   10                                                            
CONECT   16    6                                                            
CONECT   17   18   21                                                       
CONECT   18   11   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   13                                                            
CONECT   23   12    9                                                       
CONECT   24    5                                                            
CONECT   25    4                                                            
CONECT   26    2   27   31                                                  
CONECT   27   26   34                                                       
CONECT   28   29                                                            
CONECT   29    3   28   32   33                                             
CONECT   30    2                                                            
CONECT   31   26                                                            
CONECT   32   29                                                            
CONECT   33   29                                                            
CONECT   34   27   35   36                                                  
CONECT   35   34   37                                                       
CONECT   36   34                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0038143
HETATM    1  C1  UNL     1      -3.276   4.759  -1.981  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.956   3.465  -1.494  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.927   2.573  -1.089  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.127   2.942  -1.163  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.583   1.190  -0.569  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.133   0.955  -0.559  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.568   1.028  -1.804  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.624  -0.288   0.158  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.080  -0.089   1.561  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.983  -1.522  -0.532  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.072  -2.424  -0.166  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.030  -3.582  -1.211  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.122  -3.130   1.121  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.362  -1.915  -0.449  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.766  -2.392  -0.790  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.603  -2.946  -1.886  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.219  -2.571   0.274  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.231  -3.266   1.393  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.739  -1.184   0.623  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.918  -1.167   2.097  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.103  -0.129   0.034  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.334   1.267   0.365  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.828   1.367   0.565  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.605   0.340  -0.157  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.601   0.713  -1.633  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.034   0.377   0.340  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.563   1.710   0.596  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.999   2.677  -0.270  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.402   3.767   0.490  1.00  0.00           C  
HETATM   30  O7  UNL     1       5.216   3.466   1.740  1.00  0.00           O  
HETATM   31  C24 UNL     1       4.719   2.255   1.861  1.00  0.00           C  
HETATM   32  O8  UNL     1       4.792  -0.298  -0.654  1.00  0.00           O  
HETATM   33  C25 UNL     1       4.130  -1.361  -1.278  1.00  0.00           C  
HETATM   34  O9  UNL     1       4.664  -1.760  -2.348  1.00  0.00           O  
HETATM   35  C26 UNL     1       2.880  -1.974  -0.707  1.00  0.00           C  
HETATM   36  O10 UNL     1       3.005  -1.991   0.730  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.106  -1.068  -0.026  1.00  0.00           C  
HETATM   38  H1  UNL     1      -2.551   5.526  -1.594  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.270   5.093  -1.565  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.376   4.796  -3.074  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.026   0.533  -1.382  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.162   1.052   0.322  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.746   1.811   0.110  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.204   1.027  -2.544  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.572  -0.612   2.348  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.171  -0.242   1.697  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.948   1.000   1.808  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.243  -1.195  -1.595  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.242  -4.306  -0.932  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.940  -3.162  -2.214  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.989  -4.136  -1.144  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.752  -4.202   1.092  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.805  -2.607   2.021  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.225  -3.325   1.338  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.837  -1.666   0.389  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.045  -3.236  -0.104  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.431  -3.838   1.809  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.759  -0.230   2.621  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.359  -1.980   2.648  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.992  -1.450   2.317  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.054  -0.219  -1.089  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.107   1.686   1.284  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.141   1.932  -0.519  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.212   2.366   0.177  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.131   1.431   1.639  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.601   0.899  -2.045  1.00  0.00           H  
HETATM   67  H30 UNL     1       2.148  -0.107  -2.245  1.00  0.00           H  
HETATM   68  H31 UNL     1       2.008   1.640  -1.829  1.00  0.00           H  
HETATM   69  H32 UNL     1       4.060  -0.274   1.262  1.00  0.00           H  
HETATM   70  H33 UNL     1       5.044   2.647  -1.347  1.00  0.00           H  
HETATM   71  H34 UNL     1       5.796   4.689   0.086  1.00  0.00           H  
HETATM   72  H35 UNL     1       4.490   1.812   2.820  1.00  0.00           H  
HETATM   73  H36 UNL     1       2.690  -2.952  -1.190  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   41   42
CONECT    6    7    8   43
CONECT    7   44
CONECT    8    9   10   21
CONECT    9   45   46   47
CONECT   10   11   15   48
CONECT   11   12   13   14
CONECT   12   49   50   51
CONECT   13   52   53   54
CONECT   14   55
CONECT   15   16   16   17
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   21   37
CONECT   20   58   59   60
CONECT   21   22   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   26   37
CONECT   25   66   67   68
CONECT   26   27   32   69
CONECT   27   28   31   31
CONECT   28   29   29   70
CONECT   29   30   71
CONECT   30   31
CONECT   31   72
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   37   73
CONECT   36   37
END

HMDB0038143
     RDKit          3D
Calamin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.2758    4.7593   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    3.4654   -1.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    2.5730   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    2.9421   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    1.1898   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.9554   -0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5680    1.0280   -1.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.2884    0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0801   -0.0885    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.5216   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.4235   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -3.5818   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -3.1297    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -1.9147   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -2.3916   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.9462   -1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -2.5711    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2312   -3.2655    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -1.1843    0.6234 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9183   -1.1665    2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.1289    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    1.2666    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.3668    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.3397   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6014    0.7133   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.3775    0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5625    1.7096    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    2.6770   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    3.7675    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    3.4661    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    2.2553    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -0.2981   -0.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -1.3614   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -1.7601   -2.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.9739   -0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0050   -1.9907    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -1.0677   -0.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5514    5.5263   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    5.0935   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    4.7962   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    0.5326   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.0520    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    1.8112    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    1.0270   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.6121    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.2421    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    1.0000    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.1951   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -4.3065   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -3.1616   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -4.1357   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -4.2025    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -2.6074    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -3.3246    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -1.6665    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -3.2362   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -3.8375    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.2300    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.9795    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -1.4498    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.2191   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    1.6863    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    1.9323   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.3658    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    1.4312    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    0.8993   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.1065   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.6398   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.2739    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    2.6474   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    4.6887    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.8116    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.9524   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 37 36  1  1
 21  8  1  0
 37 24  1  0
 37 19  1  0
 31 27  2  0
 37 35  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  1
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 17 56  1  6
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 28 70  1  0
 29 71  1  0
 31 72  1  0
 35 73  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Onguent de calamine	HMDB
Methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid	Generator

Chemical Formula

C₂₇H₃₆O₁₀

Average Molecular Weight

520.5687

Monoisotopic Molecular Weight

520.230847372

IUPAC Name

methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate

Traditional Name

CAS Registry Number

74751-40-9

SMILES

COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1

InChI Identifier

InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1

InChI Key

DQSNUOLMAKKASD-KUNOYEQWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
15-hydroxysteroid
Hydroxysteroid
12-oxosteroid
Oxosteroid
2-oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
17-hydroxysteroid
Naphthopyran
Naphthalene
Beta-hydroxy acid
Delta valerolactone
Dioxepane
Fatty acid ester
Delta_valerolactone
1,4-dioxepane
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Fatty acyl
Oxane
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Furan
Methyl ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organoheterocyclic compound
Oxirane
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038143)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038143)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038143)

Source

Endogenous

Endogenous (HMDB: HMDB0038143)

Plant

Plant (HMDB: HMDB0038143)

Animal

Animal (HMDB: HMDB0038143)

Exogenous

Food

Food (HMDB: HMDB0038143)

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0038143)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038143)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038143)

Lipid metabolism pathway (HMDB: HMDB0038143)

Cellular process

Cell signaling (HMDB: HMDB0038143)

Biochemical process

Lipid transport (HMDB: HMDB0038143)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038143)

Molecular messenger

Signaling molecule (HMDB: HMDB0038143)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038143)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	162 - 165 °C	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	0.19 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.16	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.95 m³·mol⁻¹	ChemAxon
Polarizability	52.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	257.438	30932474
DeepCCS	[M+Na]+	231.225	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	221.7	32859911
AllCCS	[M+Na-2H]-	223.6	32859911
AllCCS	[M+HCOO]-	225.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calamin	COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1	3975.4	Standard polar	33892256
Calamin	COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1	3277.2	Standard non polar	33892256
Calamin	COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1	3932.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Calamin,1TMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O)C(=O)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3580.5	Semi standard non polar	33892256
Calamin,1TMS,isomer #2	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)C(=O)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3601.4	Semi standard non polar	33892256
Calamin,1TMS,isomer #3	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(=O)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3579.9	Semi standard non polar	33892256
Calamin,1TMS,isomer #4	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3414.4	Semi standard non polar	33892256
Calamin,1TMS,isomer #5	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	3522.8	Semi standard non polar	33892256
Calamin,2TMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(=O)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3576.9	Semi standard non polar	33892256
Calamin,2TMS,isomer #2	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O)C(=O)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3591.6	Semi standard non polar	33892256
Calamin,2TMS,isomer #3	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	3485.0	Semi standard non polar	33892256
Calamin,2TMS,isomer #4	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3394.5	Semi standard non polar	33892256
Calamin,2TMS,isomer #5	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(=O)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3602.3	Semi standard non polar	33892256
Calamin,2TMS,isomer #6	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3506.7	Semi standard non polar	33892256
Calamin,2TMS,isomer #7	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3421.0	Semi standard non polar	33892256
Calamin,2TMS,isomer #8	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	3513.3	Semi standard non polar	33892256
Calamin,2TMS,isomer #9	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3434.6	Semi standard non polar	33892256
Calamin,3TMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(=O)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3623.1	Semi standard non polar	33892256
Calamin,3TMS,isomer #2	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	3513.0	Semi standard non polar	33892256
Calamin,3TMS,isomer #3	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3450.0	Semi standard non polar	33892256
Calamin,3TMS,isomer #4	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3484.1	Semi standard non polar	33892256
Calamin,3TMS,isomer #5	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3414.2	Semi standard non polar	33892256
Calamin,3TMS,isomer #6	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3526.4	Semi standard non polar	33892256
Calamin,3TMS,isomer #7	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3444.9	Semi standard non polar	33892256
Calamin,4TMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3525.6	Semi standard non polar	33892256
Calamin,4TMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3552.5	Standard non polar	33892256
Calamin,4TMS,isomer #2	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3475.5	Semi standard non polar	33892256
Calamin,4TMS,isomer #2	COC(=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3524.0	Standard non polar	33892256
Calamin,1TBDMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O)C(=O)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3806.5	Semi standard non polar	33892256
Calamin,1TBDMS,isomer #2	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3809.2	Semi standard non polar	33892256
Calamin,1TBDMS,isomer #3	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3798.9	Semi standard non polar	33892256
Calamin,1TBDMS,isomer #4	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3672.8	Semi standard non polar	33892256
Calamin,1TBDMS,isomer #5	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C(C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	3758.4	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4015.4	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #2	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3995.9	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #3	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C(C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	3933.4	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #4	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3850.6	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #5	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4015.4	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #6	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3948.6	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #7	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3859.6	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #8	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	3960.7	Semi standard non polar	33892256
Calamin,2TBDMS,isomer #9	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	3915.9	Semi standard non polar	33892256
Calamin,3TBDMS,isomer #1	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4237.6	Semi standard non polar	33892256
Calamin,3TBDMS,isomer #2	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]321	4152.5	Semi standard non polar	33892256
Calamin,3TBDMS,isomer #3	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4106.3	Semi standard non polar	33892256
Calamin,3TBDMS,isomer #4	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4096.4	Semi standard non polar	33892256
Calamin,3TBDMS,isomer #5	COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(C(C)(C)O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4021.9	Semi standard non polar	33892256
Calamin,3TBDMS,isomer #6	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4150.4	Semi standard non polar	33892256
Calamin,3TBDMS,isomer #7	COC(=O)C[C@H](O)[C@@]1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1CC[C@@]1(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]312	4098.1	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 - Calamin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rl-9024520000-8296ef186fedd5235145	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calamin GC-MS (2 TMS) - 70eV, Positive	splash10-000t-6251309000-61f8671fe8a5d1af680a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calamin GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calamin GC-MS ("Calamin,3TBDMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Calamin 10V, Positive-QTOF	splash10-0uki-0000950000-afe93ace095a68cb6a98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 20V, Positive-QTOF	splash10-0f7a-0000920000-ab3ac5ee773b149e3de3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 40V, Positive-QTOF	splash10-000b-9125710000-27968ae4324fca1a7bd0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 10V, Negative-QTOF	splash10-00or-1000940000-353bf208ff76502eead3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 20V, Negative-QTOF	splash10-0g4i-3000930000-dfb1bdc4b67da9294145	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 40V, Negative-QTOF	splash10-05te-8001900000-70d541406429a98a8d89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 10V, Positive-QTOF	splash10-0g4i-0000950000-a09daf8f0b0ba9418d74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 20V, Positive-QTOF	splash10-0v6r-1034930000-b8d617102e8aa48c1ad8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 40V, Positive-QTOF	splash10-002n-9215300000-ab12b3121f7a0be7d86c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 10V, Negative-QTOF	splash10-02t9-0001970000-2db0a928c81baa603ec8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 20V, Negative-QTOF	splash10-01oy-3003910000-4b1fa0295fe18ec45bf6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calamin 40V, Negative-QTOF	splash10-00di-9000000000-58056a82f83bb536ef5a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017371

KNApSAcK ID

Not Available

Chemspider ID

33311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752311

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 Calamin (HMDB0038143)

MOL for HMDB0038143 (Calamin)

3D MOL for HMDB0038143 (Calamin)

3D SDF for HMDB0038143 (Calamin)

3D-SDF for HMDB0038143 (Calamin)

PDB for HMDB0038143 (Calamin)

3D PDB for HMDB0038143 (Calamin)

SMILES for HMDB0038143 (Calamin)

INCHI for HMDB0038143 (Calamin)

Structure for HMDB0038143 (Calamin)

3D Structure for HMDB0038143 (Calamin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra