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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:57:05 UTC

Update Date

2022-03-07 02:55:51 UTC

HMDB ID

HMDB0038619

Secondary Accession Numbers

HMDB38619

Metabolite Identification

Common Name

Acidissiminin

Description

Acidissiminin belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Acidissiminin.

Structure

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


  Mrv0541 08271307242D          

 48 49  0  0  0  0            999 V2000
  -13.8083    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8083    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2372    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2372    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8083    3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8083    4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0938    4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0938    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2359   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6649   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6649    0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3793   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3793   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0938   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8083   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228   -0.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5215   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5215   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8070   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3793    3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3793    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6649    4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504    3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6649    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2359    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5215    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8070    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0925    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 15  1  0  0  0  0
M  END

HMDB0038619
     RDKit          3D
Acidissiminin
113114  0  0  0  0  0  0  0  0999 V2000
   16.3376   -0.0999   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2794   -0.8658    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9321   -0.2436    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   -0.9930    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -0.4127    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1468   -0.4845   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312    0.1621   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    0.1512   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117    0.8283   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416    0.4393   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    0.4699   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    0.2193    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    1.2165    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.5682   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    2.5527   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.9643   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.6744   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1290    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -0.6543    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.3717    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -0.2319    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.7915    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.2208    2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    0.6512    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    0.0416    3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    1.7226    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.1847    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -2.2303    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.0699   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.8230   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.8104   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557   -2.5191   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355   -3.5193    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003   -3.2598    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6199   -1.9331    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7040   -1.6281    2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0704   -1.6368    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3565   -0.7453    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8731   -0.7694   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0983   -1.6408   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3043    0.3048   -1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4339    1.0514   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8082    2.0698   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0026    2.2989   -3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8696    1.5509   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4981    0.5467   -2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340   -0.9220    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -1.2155   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2959   -0.6555   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4099    0.8962    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264    0.0528   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2902   -1.9483    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4472   -0.7650    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330    0.8023    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -0.3117   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8462   -2.0756    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0460   -0.9104    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4469    0.6474    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013   -0.9706    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0007   -1.5143   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8396   -0.8256    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    2.1855    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.0227    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    2.2573   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    0.7842   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    3.4608   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.7098   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    2.7123   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.9243    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.8806   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.1098   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0960    0.0965    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425   -0.4326   -0.5976 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  0
  6  7  1  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
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M  END


  Mrv0541 08271307242D          

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 31 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038619

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+

> <INCHI_KEY>
AKRJIIVORCSJLA-LAWMERGMSA-N

> <FORMULA>
C43H65NO4

> <MOLECULAR_WEIGHT>
659.9805

> <EXACT_MASS>
659.491359573

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3770270102503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethyl-1-{4-[2-(phenylformamido)ethyl]phenoxy}octa-2,6-dien-4-yl octadecanoate

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
12.503365762666666

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.004492845936461

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8394806557264639

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
203.0936

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3,7-dimethyl-1-{4-[2-(phenylformamido)ethyl]phenoxy}octa-2,6-dien-4-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038619
     RDKit          3D
Acidissiminin
113114  0  0  0  0  0  0  0  0999 V2000
   16.3376   -0.0999   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2794   -0.8658    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9321   -0.2436    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   -0.9930    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -0.4127    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1468   -0.4845   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312    0.1621   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9117    0.8283   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416    0.4393   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    0.4699   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1416    1.2165    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.5682   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    2.5527   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.9643   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2479    0.1290    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6355    1.5228    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -0.5663    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -0.1872    4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    0.7326    4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5394   -0.9402    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    2.6617    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    1.9651    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    1.3341    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -1.8769    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -2.4297    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -3.2050    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.2442   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -1.0687   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -2.2980   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9868   -4.5436   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291   -4.0167    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6046   -2.3564    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4902   -0.5937    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3230   -2.7140    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7603   -1.3876    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0259    0.0623    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0680    0.8661   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7213    2.6319   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3032    3.0963   -4.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2285    1.7143   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5918   -0.0379   -3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0960    0.0965    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425   -0.4326   -0.5976 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  0
  6  7  1  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 35 47  1  0
 47 48  2  0
 48 32  1  0
 46 41  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
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 11 70  1  0
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 12 72  1  0
 12 73  1  0
 13 74  1  0
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 14 76  1  0
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 21 84  1  0
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 28 94  1  0
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 28 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 33100  1  0
 34101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
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 43108  1  0
 44109  1  0
 45110  1  0
 46111  1  0
 47112  1  0
 48113  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0     -25.775   3.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.775   1.553   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.109   0.783   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -28.443   1.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -28.443   3.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -27.109   3.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -27.109   5.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.775   6.173   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -25.775   7.713   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -24.442   8.483   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -24.442  10.023   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -19.107  -0.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.441  -1.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.774  -0.757   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -21.774   0.783   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -23.108  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.108  -1.527   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -24.442  -0.757   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.775  -1.527   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -27.109  -0.757   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -17.773  -3.067   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.773  -1.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.440  -0.757   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -23.108   6.173   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.108   7.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.774   8.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.441   7.713   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.441   6.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.774   5.403   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -20.441   3.093   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -20.441   1.553   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.107   0.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.773   1.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.440   0.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.106   1.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.772   0.783   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.439   1.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.105   0.783   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.771   1.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.438   0.783   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.104   1.553   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.770   0.783   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.437   1.553   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.103   0.783   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.769   1.553   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.435   0.783   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.898   1.553   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.232   0.783   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10                                                            
CONECT   12   13   22                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   31                                                       
CONECT   16   17                                                            
CONECT   17   14   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    3   19                                                       
CONECT   21   22                                                            
CONECT   22   12   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   10   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28                                                       
CONECT   30   31                                                            
CONECT   31   30   32   15                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

COMPND    HMDB0038619
HETATM    1  C1  UNL     1      16.338  -0.100  -0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.279  -0.866   0.655  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.932  -0.244   0.300  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.883  -0.993   1.050  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.529  -0.413   0.751  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.147  -0.485  -0.709  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.731   0.162  -0.760  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.195   0.151  -2.131  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.912   0.828  -2.329  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.642   0.439  -1.690  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.509   0.470  -0.233  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.194   0.219   0.408  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.142   1.217   0.271  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.682   1.568  -1.074  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.484   2.553  -1.015  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.356   1.964  -0.241  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.808   0.674  -0.803  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.248   0.129   0.080  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.174  -0.654   1.014  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.596   0.372   0.004  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.447  -0.232   0.927  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.048   0.791   1.839  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.975   0.221   2.837  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.232   0.651   2.933  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.133   0.042   3.958  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.698   1.723   2.022  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.437  -1.185   0.322  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.992  -2.230   1.224  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.674  -1.070  -0.958  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.570  -1.823  -1.805  1.00  0.00           C  
HETATM   31  O3  UNL     1      -5.370  -2.810  -1.289  1.00  0.00           O  
HETATM   32  C29 UNL     1      -6.456  -2.519  -0.459  1.00  0.00           C  
HETATM   33  C30 UNL     1      -7.236  -3.519   0.079  1.00  0.00           C  
HETATM   34  C31 UNL     1      -8.300  -3.260   0.890  1.00  0.00           C  
HETATM   35  C32 UNL     1      -8.620  -1.933   1.193  1.00  0.00           C  
HETATM   36  C33 UNL     1      -9.704  -1.628   2.135  1.00  0.00           C  
HETATM   37  C34 UNL     1     -11.070  -1.637   1.597  1.00  0.00           C  
HETATM   38  N1  UNL     1     -11.357  -0.745   0.540  1.00  0.00           N  
HETATM   39  C35 UNL     1     -10.873  -0.769  -0.791  1.00  0.00           C  
HETATM   40  O4  UNL     1     -10.098  -1.641  -1.241  1.00  0.00           O  
HETATM   41  C36 UNL     1     -11.304   0.305  -1.727  1.00  0.00           C  
HETATM   42  C37 UNL     1     -12.434   1.051  -1.524  1.00  0.00           C  
HETATM   43  C38 UNL     1     -12.808   2.070  -2.412  1.00  0.00           C  
HETATM   44  C39 UNL     1     -12.003   2.299  -3.501  1.00  0.00           C  
HETATM   45  C40 UNL     1     -10.870   1.551  -3.707  1.00  0.00           C  
HETATM   46  C41 UNL     1     -10.498   0.547  -2.833  1.00  0.00           C  
HETATM   47  C42 UNL     1      -7.834  -0.922   0.649  1.00  0.00           C  
HETATM   48  C43 UNL     1      -6.778  -1.216  -0.158  1.00  0.00           C  
HETATM   49  H1  UNL     1      17.296  -0.656  -0.049  1.00  0.00           H  
HETATM   50  H2  UNL     1      16.410   0.896   0.408  1.00  0.00           H  
HETATM   51  H3  UNL     1      16.026   0.053  -1.164  1.00  0.00           H  
HETATM   52  H4  UNL     1      15.290  -1.948   0.437  1.00  0.00           H  
HETATM   53  H5  UNL     1      15.447  -0.765   1.747  1.00  0.00           H  
HETATM   54  H6  UNL     1      13.933   0.802   0.664  1.00  0.00           H  
HETATM   55  H7  UNL     1      13.733  -0.312  -0.777  1.00  0.00           H  
HETATM   56  H8  UNL     1      12.846  -2.076   0.792  1.00  0.00           H  
HETATM   57  H9  UNL     1      13.046  -0.910   2.152  1.00  0.00           H  
HETATM   58  H10 UNL     1      11.447   0.647   1.131  1.00  0.00           H  
HETATM   59  H11 UNL     1      10.801  -0.971   1.391  1.00  0.00           H  
HETATM   60  H12 UNL     1      11.001  -1.514  -1.061  1.00  0.00           H  
HETATM   61  H13 UNL     1      11.838   0.106  -1.307  1.00  0.00           H  
HETATM   62  H14 UNL     1       9.166  -0.547  -0.115  1.00  0.00           H  
HETATM   63  H15 UNL     1       9.850   1.169  -0.382  1.00  0.00           H  
HETATM   64  H16 UNL     1       9.957   0.732  -2.769  1.00  0.00           H  
HETATM   65  H17 UNL     1       9.157  -0.898  -2.568  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.074   1.959  -2.163  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.739   0.841  -3.482  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.812   0.860  -2.298  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.530  -0.699  -2.034  1.00  0.00           H  
HETATM   70  H22 UNL     1       7.164  -0.393   0.168  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.967   1.428   0.144  1.00  0.00           H  
HETATM   72  H24 UNL     1       5.346   0.017   1.534  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.840  -0.826   0.080  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.564   2.185   0.747  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.276   1.023   0.988  1.00  0.00           H  
HETATM   76  H28 UNL     1       4.454   2.257  -1.577  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.439   0.784  -1.775  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.850   3.461  -0.545  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.198   2.710  -2.074  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.499   2.712  -0.355  1.00  0.00           H  
HETATM   81  H33 UNL     1       1.524   1.924   0.836  1.00  0.00           H  
HETATM   82  H34 UNL     1       0.300   0.881  -1.784  1.00  0.00           H  
HETATM   83  H35 UNL     1       1.574  -0.110  -0.942  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.829  -0.897   1.648  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.262   1.427   2.319  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.636   1.523   1.208  1.00  0.00           H  
HETATM   87  H39 UNL     1      -3.615  -0.566   3.503  1.00  0.00           H  
HETATM   88  H40 UNL     1      -5.583  -0.187   4.901  1.00  0.00           H  
HETATM   89  H41 UNL     1      -6.969   0.733   4.178  1.00  0.00           H  
HETATM   90  H42 UNL     1      -6.539  -0.940   3.575  1.00  0.00           H  
HETATM   91  H43 UNL     1      -5.133   2.662   2.171  1.00  0.00           H  
HETATM   92  H44 UNL     1      -6.771   1.965   2.236  1.00  0.00           H  
HETATM   93  H45 UNL     1      -5.656   1.334   0.986  1.00  0.00           H  
HETATM   94  H46 UNL     1      -4.856  -1.877   1.758  1.00  0.00           H  
HETATM   95  H47 UNL     1      -3.211  -2.430   2.053  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.110  -3.205   0.708  1.00  0.00           H  
HETATM   97  H49 UNL     1      -3.072  -0.244  -1.451  1.00  0.00           H  
HETATM   98  H50 UNL     1      -5.240  -1.069  -2.368  1.00  0.00           H  
HETATM   99  H51 UNL     1      -3.911  -2.298  -2.612  1.00  0.00           H  
HETATM  100  H52 UNL     1      -6.987  -4.544  -0.155  1.00  0.00           H  
HETATM  101  H53 UNL     1      -8.929  -4.017   1.323  1.00  0.00           H  
HETATM  102  H54 UNL     1      -9.605  -2.356   3.003  1.00  0.00           H  
HETATM  103  H55 UNL     1      -9.490  -0.594   2.585  1.00  0.00           H  
HETATM  104  H56 UNL     1     -11.323  -2.714   1.303  1.00  0.00           H  
HETATM  105  H57 UNL     1     -11.760  -1.388   2.477  1.00  0.00           H  
HETATM  106  H58 UNL     1     -12.026   0.062   0.795  1.00  0.00           H  
HETATM  107  H59 UNL     1     -13.068   0.866  -0.671  1.00  0.00           H  
HETATM  108  H60 UNL     1     -13.721   2.632  -2.197  1.00  0.00           H  
HETATM  109  H61 UNL     1     -12.303   3.096  -4.187  1.00  0.00           H  
HETATM  110  H62 UNL     1     -10.228   1.714  -4.550  1.00  0.00           H  
HETATM  111  H63 UNL     1      -9.592  -0.038  -3.016  1.00  0.00           H  
HETATM  112  H64 UNL     1      -8.096   0.097   0.893  1.00  0.00           H  
HETATM  113  H65 UNL     1      -6.143  -0.433  -0.598  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   27   84
CONECT   22   23   85   86
CONECT   23   24   24   87
CONECT   24   25   26
CONECT   25   88   89   90
CONECT   26   91   92   93
CONECT   27   28   29   29
CONECT   28   94   95   96
CONECT   29   30   97
CONECT   30   31   98   99
CONECT   31   32
CONECT   32   33   33   48
CONECT   33   34  100
CONECT   34   35   35  101
CONECT   35   36   47
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106
CONECT   39   40   40   41
CONECT   41   42   42   46
CONECT   42   43  107
CONECT   43   44   44  108
CONECT   44   45  109
CONECT   45   46   46  110
CONECT   46  111
CONECT   47   48   48  112
CONECT   48  113
END

HMDB0038619
     RDKit          3D
Acidissiminin
113114  0  0  0  0  0  0  0  0999 V2000
   16.3376   -0.0999   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2794   -0.8658    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9321   -0.2436    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   -0.9930    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -0.4127    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1468   -0.4845   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312    0.1621   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    0.1512   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117    0.8283   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416    0.4393   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    0.4699   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    0.2193    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    1.2165    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.5682   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    2.5527   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.9643   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.6744   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1290    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -0.6543    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.3717    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -0.2319    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.7915    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.2208    2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    0.6512    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330    0.0416    3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    1.7226    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.1847    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -2.2303    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.0699   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.8230   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.8104   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557   -2.5191   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355   -3.5193    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003   -3.2598    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6199   -1.9331    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7040   -1.6281    2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0704   -1.6368    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3565   -0.7453    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8731   -0.7694   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0983   -1.6408   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3043    0.3048   -1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4339    1.0514   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8082    2.0698   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0026    2.2989   -3.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8696    1.5509   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4981    0.5467   -2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340   -0.9220    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -1.2155   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2959   -0.6555   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4099    0.8962    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264    0.0528   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2902   -1.9483    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4472   -0.7650    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330    0.8023    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -0.3117   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8462   -2.0756    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0460   -0.9104    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4469    0.6474    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013   -0.9706    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0007   -1.5143   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384    0.1057   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657   -0.5467   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    1.1686   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573    0.7320   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573   -0.8984   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    1.9590   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387    0.8406   -3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    0.8601   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300   -0.6988   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636   -0.3927    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671    1.4280    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458    0.0169    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.8256    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    2.1855    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.0227    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    2.2573   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    0.7842   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    3.4608   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    2.7098   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    2.7123   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.9243    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.8806   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.1098   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.8968    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    1.4267    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    1.5228    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -0.5663    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -0.1872    4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    0.7326    4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5394   -0.9402    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    2.6617    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    1.9651    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    1.3341    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -1.8769    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -2.4297    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -3.2050    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.2442   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -1.0687   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -2.2980   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9868   -4.5436   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291   -4.0167    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6046   -2.3564    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4902   -0.5937    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3230   -2.7140    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7603   -1.3876    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0259    0.0623    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0680    0.8661   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7213    2.6319   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3032    3.0963   -4.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2285    1.7143   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5918   -0.0379   -3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0960    0.0965    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425   -0.4326   -0.5976 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  0
  6  7  1  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
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 41 42  2  0
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 44 45  1  0
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 35 47  1  0
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 48 32  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
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 28 94  1  0
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 30 98  1  0
 30 99  1  0
 33100  1  0
 34101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
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 45110  1  0
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 47112  1  0
 48113  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-(4-{[(2E)-3,7-dimethyl-4-(octadecanoyloxy)octa-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidate	HMDB

Chemical Formula

C₄₃H₆₅NO₄

Average Molecular Weight

659.9805

Monoisotopic Molecular Weight

659.491359573

IUPAC Name

(2E)-3,7-dimethyl-1-{4-[2-(phenylformamido)ethyl]phenoxy}octa-2,6-dien-4-yl octadecanoate

Traditional Name

(2E)-3,7-dimethyl-1-{4-[2-(phenylformamido)ethyl]phenoxy}octa-2,6-dien-4-yl octadecanoate

CAS Registry Number

126005-91-2

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+

InChI Key

AKRJIIVORCSJLA-LAWMERGMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038619)
Cell membrane (HMDB: HMDB0038619)

Cellular substructure

Extracellular (HMDB: HMDB0038619)
Membrane (HMDB: HMDB0038619)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038619)

Source

Endogenous

Endogenous (HMDB: HMDB0038619)

Plant

Plant (HMDB: HMDB0038619)

Animal

Animal (HMDB: HMDB0038619)

Exogenous

Food

Food (HMDB: HMDB0038619)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038619)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038619)

Cellular process

Cell signaling (HMDB: HMDB0038619)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038619)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038619)

Nutrient

Nutrient (HMDB: HMDB0038619)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038619)

Emulsifier (HMDB: HMDB0038619)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.2e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.4e-05 g/L	ALOGPS
logP	10.13	ALOGPS
logP	12.5	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	203.09 m³·mol⁻¹	ChemAxon
Polarizability	84.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	264.119	31661259
DarkChem	[M-H]-	258.343	31661259
DeepCCS	[M+H]+	257.715	30932474
DeepCCS	[M-H]-	255.32	30932474
DeepCCS	[M-2H]-	288.205	30932474
DeepCCS	[M+Na]+	263.628	30932474
AllCCS	[M+H]+	260.3	32859911
AllCCS	[M+H-H2O]+	259.7	32859911
AllCCS	[M+NH4]+	260.8	32859911
AllCCS	[M+Na]+	260.9	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	245.3	32859911
AllCCS	[M+HCOO]-	252.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acidissiminin	CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	5413.6	Standard polar	33892256
Acidissiminin	CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	4749.9	Standard non polar	33892256
Acidissiminin	CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	5093.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acidissiminin,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	5045.2	Semi standard non polar	33892256
Acidissiminin,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	4324.8	Standard non polar	33892256
Acidissiminin,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	5268.8	Semi standard non polar	33892256
Acidissiminin,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	4439.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acidissiminin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r0-7695021000-33eb5b4cff0c8fcc9ac2	2017-09-01	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 - Acidissiminin 10V, Positive-QTOF	splash10-03xu-0176139000-3e0f557cfff179260b70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 20V, Positive-QTOF	splash10-066r-0592111000-84d62e16c5fa911d43c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 40V, Positive-QTOF	splash10-0aor-2791110000-341c2d44995fb00f193f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 10V, Negative-QTOF	splash10-0a4l-0274009000-448ba3d2901e8c0e2715	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 20V, Negative-QTOF	splash10-0006-1491001000-da696918f2e971fd3478	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 40V, Negative-QTOF	splash10-006x-4960000000-a17497dcb2015e1b7eab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 10V, Negative-QTOF	splash10-0a4i-0022009000-6a630b2cc21c0ed7f509	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 20V, Negative-QTOF	splash10-0560-1197003000-3de8318075949e79ae20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 40V, Negative-QTOF	splash10-007o-5190000000-e6b0d7a6e2911fe0ebf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 10V, Positive-QTOF	splash10-0h03-0359004000-aee440c98875190cf023	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 20V, Positive-QTOF	splash10-000i-0926000000-149857df33327b4133b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminin 40V, Positive-QTOF	splash10-004i-1489010000-df99ea6461dcbb564694	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018013

KNApSAcK ID

C00054387

Chemspider ID

4946792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442730

PDB ID

Not Available

ChEBI ID

176282

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869901

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 Acidissiminin (HMDB0038619)

MOL for HMDB0038619 (Acidissiminin)

3D MOL for HMDB0038619 (Acidissiminin)

3D SDF for HMDB0038619 (Acidissiminin)

3D-SDF for HMDB0038619 (Acidissiminin)

PDB for HMDB0038619 (Acidissiminin)

3D PDB for HMDB0038619 (Acidissiminin)

SMILES for HMDB0038619 (Acidissiminin)

INCHI for HMDB0038619 (Acidissiminin)

Structure for HMDB0038619 (Acidissiminin)

3D Structure for HMDB0038619 (Acidissiminin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra