Hmdb loader

Showing metabocard for Phaseoluside A (HMDB0039519)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:00:14 UTC
Update Date2022-03-07 02:56:14 UTC
HMDB IDHMDB0039519
Secondary Accession Numbers
  • HMDB39519
Metabolite Identification
Common NamePhaseoluside A
DescriptionPhaseoluside A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Phaseoluside A.
Structure
Data?1563863390
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039519 (Phaseoluside A)


  Mrv0541 05061311112D          

 66 73  0  0  0  0            999 V2000
    5.8901   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -5.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -5.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -5.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -7.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -7.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -7.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -6.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -5.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -5.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -7.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -6.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -8.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -7.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -2.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -5.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -5.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -6.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -3.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -5.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -5.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 22  8  2  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 38 26  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43 16  1  0  0  0  0
 43 17  1  0  0  0  0
 44  3  1  0  0  0  0
 44 14  1  0  0  0  0
 44 23  1  0  0  0  0
 44 29  1  0  0  0  0
 45  4  1  0  0  0  0
 45 12  1  0  0  0  0
 45 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46  5  1  0  0  0  0
 46 21  1  0  0  0  0
 46 27  1  0  0  0  0
 46 30  1  0  0  0  0
 47  6  1  0  0  0  0
 47 15  1  0  0  0  0
 47 22  1  0  0  0  0
 48  7  1  0  0  0  0
 48 13  1  0  0  0  0
 48 28  1  0  0  0  0
 48 47  1  0  0  0  0
 49 18  1  0  0  0  0
 50 19  1  0  0  0  0
 51 20  1  0  0  0  0
 52 21  1  0  0  0  0
 53 29  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60 37  1  0  0  0  0
 61 24  1  0  0  0  0
 61 40  1  0  0  0  0
 62 25  1  0  0  0  0
 62 41  1  0  0  0  0
 63 26  1  0  0  0  0
 63 42  1  0  0  0  0
 64 30  1  0  0  0  0
 64 42  1  0  0  0  0
 65 38  1  0  0  0  0
 65 40  1  0  0  0  0
 66 39  1  0  0  0  0
 66 41  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039519 (Phaseoluside A)

HMDB0039519
     RDKit          3D
Phaseoluside A
146153  0  0  0  0  0  0  0  0999 V2000
   11.0668    1.2274   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574    0.2999   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5671   -0.5415   -2.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5973   -0.6400   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5047   -1.4335    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358   -2.4078    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970   -0.4453    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7593    0.4056    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8769   -1.1127    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -0.8331    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -0.9538    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.3591    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -0.0547   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.1734   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -0.3930   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.9240   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.6220   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.4531   -2.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.8367   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.6579    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.3380    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.3012   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -0.2304    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -1.5359    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.6803   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.4323   -1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -1.5779   -2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -0.8092   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   -1.1363   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -1.9991   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903   -1.4084   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3481   -2.0737    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -1.4499    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705   -2.0648    2.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0366   -3.5295    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3791   -3.8123    1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   -4.1525   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3233   -4.6350   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774   -3.2566   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -2.9123   -2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761    0.5794    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703    1.5065   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    2.4410   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    3.6934   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    4.7267    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    4.6851    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    4.8257    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7814    4.5596    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4338    5.7717    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2558    3.8893   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6426    3.7927   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7052    2.4620   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6483    1.6585   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    0.8872    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.7923    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.8304   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    1.3169   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    2.0648    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    3.1877    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    0.6504   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    1.0473    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.8594    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -0.6090    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.3616    1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550    0.5057    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350    1.1261   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0553    0.7207   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7823    1.5105   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0327    2.1554   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.2424   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663   -0.4215   -3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460   -1.6294   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -0.1999    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2034   -1.3677   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550   -1.8850   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676   -2.1999    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    0.8926    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368    1.1902    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5160   -0.2539    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075   -0.7777    3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368   -2.2056    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -1.6187    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654    0.1960    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893   -2.8585    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -2.3320   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -3.0414    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    0.8022   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -1.1858   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.4209   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -2.0664   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.1161   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.5816   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.9451   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -2.3982   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -2.6326   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -2.0263    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.4361   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -0.1920    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.2063    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647   -2.7247   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.4334   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.1627   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -1.8059   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -1.2972    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -2.3020    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3804   -1.9428   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3412   -0.3675    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0987   -1.5523    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7732   -1.5232    2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0271   -4.0668    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -4.3934    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -5.0618   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1011   -4.0076   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825   -3.7482   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958   -2.3581   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    0.9135    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    2.3793    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    5.7291   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    5.5636    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    3.7333    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    4.5493    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    3.8717    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012    5.6157    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8853    4.3934   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9608    3.1144   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070    2.0893   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2154    1.1782   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.5617   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.4754    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    1.9321   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.4950   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    2.0076   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.8386    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    2.2736    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    3.5538   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    1.4642   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5920    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.1400    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    1.5041    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.1190    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.3620    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.3800    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.7628    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.3503    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171    2.0472   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903    1.5446   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 41 54  1  0
 54 55  1  0
 21 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 56 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 13 65  1  0
 65 66  1  0
 66  2  1  0
 65  7  1  0
 63 11  1  0
 63 16  1  0
 60 17  1  0
 54 23  1  0
 39 30  1  0
 52 43  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  3 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  6 76  1  0
  8 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
  9 81  1  0
 10 82  1  0
 10 83  1  0
 12 84  1  0
 12 85  1  0
 12 86  1  0
 14 87  1  0
 15 88  1  0
 15 89  1  0
 16 90  1  0
 18 91  1  0
 18 92  1  0
 18 93  1  0
 19 94  1  0
 19 95  1  0
 20 96  1  0
 20 97  1  0
 21 98  1  0
 23 99  1  0
 25100  1  0
 26101  1  0
 26102  1  0
 27103  1  0
 28104  1  0
 30105  1  0
 32106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 36111  1  0
 37112  1  0
 38113  1  0
 39114  1  0
 40115  1  0
 41116  1  0
 43117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 48122  1  0
 49123  1  0
 50124  1  0
 51125  1  0
 52126  1  0
 53127  1  0
 54128  1  0
 55129  1  0
 57130  1  0
 57131  1  0
 57132  1  0
 58133  1  0
 58134  1  0
 59135  1  0
 60136  1  0
 61137  1  0
 61138  1  0
 62139  1  0
 62140  1  0
 64141  1  0
 64142  1  0
 64143  1  0
 65144  1  0
 66145  1  0
 66146  1  0
M  END
Download

3D SDF for HMDB0039519 (Phaseoluside A)


  Mrv0541 05061311112D          

 66 73  0  0  0  0            999 V2000
    5.8901   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -5.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -5.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -5.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -7.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -7.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -7.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -6.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -5.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -5.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -7.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -6.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -8.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -7.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -2.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -5.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -5.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -6.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -3.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -5.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -3.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -5.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 22  8  2  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 38 26  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43 16  1  0  0  0  0
 43 17  1  0  0  0  0
 44  3  1  0  0  0  0
 44 14  1  0  0  0  0
 44 23  1  0  0  0  0
 44 29  1  0  0  0  0
 45  4  1  0  0  0  0
 45 12  1  0  0  0  0
 45 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46  5  1  0  0  0  0
 46 21  1  0  0  0  0
 46 27  1  0  0  0  0
 46 30  1  0  0  0  0
 47  6  1  0  0  0  0
 47 15  1  0  0  0  0
 47 22  1  0  0  0  0
 48  7  1  0  0  0  0
 48 13  1  0  0  0  0
 48 28  1  0  0  0  0
 48 47  1  0  0  0  0
 49 18  1  0  0  0  0
 50 19  1  0  0  0  0
 51 20  1  0  0  0  0
 52 21  1  0  0  0  0
 53 29  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60 37  1  0  0  0  0
 61 24  1  0  0  0  0
 61 40  1  0  0  0  0
 62 25  1  0  0  0  0
 62 41  1  0  0  0  0
 63 26  1  0  0  0  0
 63 42  1  0  0  0  0
 64 30  1  0  0  0  0
 64 42  1  0  0  0  0
 65 38  1  0  0  0  0
 65 40  1  0  0  0  0
 66 39  1  0  0  0  0
 66 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039519

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3

> <INCHI_KEY>
ZKTQSWBSOLFYDL-UHFFFAOYSA-N

> <FORMULA>
C48H80O18

> <MOLECULAR_WEIGHT>
945.138

> <EXACT_MASS>
944.534465756

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
103.87607369995108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-0.420948326333331

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.224925082226749

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77756757973085

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813852994143133

> <JCHEM_POLAR_SURFACE_AREA>
298.14000000000004

> <JCHEM_REFRACTIVITY>
232.43740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039519 (Phaseoluside A)

HMDB0039519
     RDKit          3D
Phaseoluside A
146153  0  0  0  0  0  0  0  0999 V2000
   11.0668    1.2274   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574    0.2999   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5671   -0.5415   -2.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5973   -0.6400   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5047   -1.4335    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358   -2.4078    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970   -0.4453    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7593    0.4056    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8769   -1.1127    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -0.8331    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -0.9538    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.3591    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -0.0547   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.1734   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -0.3930   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.9240   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.6220   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.4531   -2.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.8367   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.6579    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.3380    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.3012   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -0.2304    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -1.5359    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.6803   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.4323   -1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -1.5779   -2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -0.8092   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   -1.1363   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -1.9991   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903   -1.4084   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3481   -2.0737    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -1.4499    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705   -2.0648    2.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0366   -3.5295    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3791   -3.8123    1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   -4.1525   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3233   -4.6350   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774   -3.2566   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -2.9123   -2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761    0.5794    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703    1.5065   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    2.4410   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    3.6934   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    4.7267    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    4.6851    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    4.8257    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7814    4.5596    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4338    5.7717    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2558    3.8893   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6426    3.7927   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7052    2.4620   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6483    1.6585   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    0.8872    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.7923    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.8304   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    1.3169   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    2.0648    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    3.1877    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    0.6504   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    1.0473    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.8594    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -0.6090    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.3616    1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550    0.5057    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350    1.1261   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0553    0.7207   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7823    1.5105   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0327    2.1554   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.2424   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663   -0.4215   -3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460   -1.6294   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -0.1999    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2034   -1.3677   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550   -1.8850   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676   -2.1999    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    0.8926    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1368    1.1902    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5160   -0.2539    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075   -0.7777    3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368   -2.2056    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -1.6187    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654    0.1960    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893   -2.8585    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -2.3320   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -3.0414    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    0.8022   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -1.1858   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.4209   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -2.0664   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.1161   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.5816   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.9451   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -2.3982   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -2.6326   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -2.0263    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.4361   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -0.1920    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.2063    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647   -2.7247   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.4334   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.1627   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -1.8059   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -1.2972    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -2.3020    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3804   -1.9428   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3412   -0.3675    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0987   -1.5523    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7732   -1.5232    2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0271   -4.0668    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -4.3934    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -5.0618   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1011   -4.0076   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825   -3.7482   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958   -2.3581   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    0.9135    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    2.3793    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    5.7291   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    5.5636    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    3.7333    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    4.5493    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    3.8717    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012    5.6157    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8853    4.3934   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9608    3.1144   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070    2.0893   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2154    1.1782   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.5617   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.4754    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    1.9321   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.4950   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    2.0076   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.8386    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    2.2736    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    3.5538   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    1.4642   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5920    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.1400    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    1.5041    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.1190    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.3620    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.3800    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.7628    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    1.3503    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171    2.0472   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903    1.5446   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 41 54  1  0
 54 55  1  0
 21 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 56 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 13 65  1  0
 65 66  1  0
 66  2  1  0
 65  7  1  0
 63 11  1  0
 63 16  1  0
 60 17  1  0
 54 23  1  0
 39 30  1  0
 52 43  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  3 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  6 76  1  0
  8 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
  9 81  1  0
 10 82  1  0
 10 83  1  0
 12 84  1  0
 12 85  1  0
 12 86  1  0
 14 87  1  0
 15 88  1  0
 15 89  1  0
 16 90  1  0
 18 91  1  0
 18 92  1  0
 18 93  1  0
 19 94  1  0
 19 95  1  0
 20 96  1  0
 20 97  1  0
 21 98  1  0
 23 99  1  0
 25100  1  0
 26101  1  0
 26102  1  0
 27103  1  0
 28104  1  0
 30105  1  0
 32106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 36111  1  0
 37112  1  0
 38113  1  0
 39114  1  0
 40115  1  0
 41116  1  0
 43117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 48122  1  0
 49123  1  0
 50124  1  0
 51125  1  0
 52126  1  0
 53127  1  0
 54128  1  0
 55129  1  0
 57130  1  0
 57131  1  0
 57132  1  0
 58133  1  0
 58134  1  0
 59135  1  0
 60136  1  0
 61137  1  0
 61138  1  0
 62139  1  0
 62140  1  0
 64141  1  0
 64142  1  0
 64143  1  0
 65144  1  0
 66145  1  0
 66146  1  0
M  END
Download

PDB for HMDB0039519 (Phaseoluside A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.995  -0.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.015  -0.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.339  -5.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.336  -5.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.993 -10.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.337  -7.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.003  -5.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.004  -3.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.670  -4.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.670  -9.373   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.669  -7.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.003  -6.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.004  -8.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.005  -6.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.671  -7.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.671  -2.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.339  -2.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.332  -1.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.332 -13.993   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.332  -4.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.013 -10.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.338  -4.753   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.671  -3.983   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.666  -2.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.666 -13.223   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.332  -6.293   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.337  -8.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.670  -6.293   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.339  -3.983   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.669  -8.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.999  -1.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.999 -13.993   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.333  -2.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.333 -13.223   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.333  -3.983   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.333 -11.683   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.332  -9.373   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.666  -7.063   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.666  -8.603   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.999  -4.753   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.999 -10.913   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.998  -8.603   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.005  -1.673   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.005  -4.753   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.337  -7.063   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.003  -9.373   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.338  -6.293   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.004  -7.063   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.332  -0.133   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.998 -13.223   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.998  -3.983   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.540 -12.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.672  -4.753   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.999  -0.133   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.999 -15.533   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.667  -1.673   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -8.667 -13.993   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.667  -4.753   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.667 -10.913   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.332 -10.913   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.666  -3.983   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.666 -11.683   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.998  -7.063   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.665  -9.373   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.999  -6.293   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.999  -9.373   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   46                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8    9   22                                                       
CONECT    9    8   28                                                       
CONECT   10   13   27                                                       
CONECT   11   12   30                                                       
CONECT   12   11   45                                                       
CONECT   13   10   48                                                       
CONECT   14   15   44                                                       
CONECT   15   14   47                                                       
CONECT   16   23   43                                                       
CONECT   17   29   43                                                       
CONECT   18   24   49                                                       
CONECT   19   25   50                                                       
CONECT   20   26   51                                                       
CONECT   21   46   52                                                       
CONECT   22    8   23   47                                                  
CONECT   23   16   22   44                                                  
CONECT   24   18   31   61                                                  
CONECT   25   19   32   62                                                  
CONECT   26   20   38   63                                                  
CONECT   27   10   45   46                                                  
CONECT   28    9   45   48                                                  
CONECT   29   17   44   53                                                  
CONECT   30   11   46   64                                                  
CONECT   31   24   33   54                                                  
CONECT   32   25   34   55                                                  
CONECT   33   31   35   56                                                  
CONECT   34   32   36   57                                                  
CONECT   35   33   40   58                                                  
CONECT   36   34   41   59                                                  
CONECT   37   39   42   60                                                  
CONECT   38   26   39   65                                                  
CONECT   39   37   38   66                                                  
CONECT   40   35   61   65                                                  
CONECT   41   36   62   66                                                  
CONECT   42   37   63   64                                                  
CONECT   43    1    2   16   17                                             
CONECT   44    3   14   23   29                                             
CONECT   45    4   12   27   28                                             
CONECT   46    5   21   27   30                                             
CONECT   47    6   15   22   48                                             
CONECT   48    7   13   28   47                                             
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   29                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   24   40                                                       
CONECT   62   25   41                                                       
CONECT   63   26   42                                                       
CONECT   64   30   42                                                       
CONECT   65   38   40                                                       
CONECT   66   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
Download

3D PDB for HMDB0039519 (Phaseoluside A)

COMPND    HMDB0039519
HETATM    1  C1  UNL     1      11.067   1.227  -1.688  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.957   0.300  -1.195  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.567  -0.542  -2.403  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.597  -0.640  -0.218  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.505  -1.434   0.442  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.036  -2.408   1.285  1.00  0.00           O  
HETATM    7  C6  UNL     1       8.697  -0.445   1.265  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.759   0.406   2.000  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.877  -1.113   2.302  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.412  -0.833   2.254  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.911  -0.954   0.835  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.114  -2.359   0.343  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.683  -0.055  -0.066  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.093   0.173  -1.231  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.778  -0.393  -1.652  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.919  -0.924  -0.577  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.458  -0.622  -0.853  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.365  -0.453  -2.374  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.606  -1.837  -0.568  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.388  -1.658   0.217  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.274  -0.338   0.285  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.502  -0.301  -0.338  1.00  0.00           O  
HETATM   23  C21 UNL     1      -2.633  -0.230   0.477  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.108  -1.536   0.364  1.00  0.00           O  
HETATM   25  C22 UNL     1      -4.105  -1.680  -0.557  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.654  -1.432  -1.960  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.685  -1.578  -2.891  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.304  -0.809  -0.176  1.00  0.00           C  
HETATM   29  O5  UNL     1      -6.284  -1.136  -1.080  1.00  0.00           O  
HETATM   30  C25 UNL     1      -7.238  -1.999  -0.582  1.00  0.00           C  
HETATM   31  O6  UNL     1      -8.490  -1.408  -0.544  1.00  0.00           O  
HETATM   32  C26 UNL     1      -9.348  -2.074   0.324  1.00  0.00           C  
HETATM   33  C27 UNL     1      -9.151  -1.450   1.705  1.00  0.00           C  
HETATM   34  O7  UNL     1      -9.971  -2.065   2.647  1.00  0.00           O  
HETATM   35  C28 UNL     1      -9.037  -3.530   0.450  1.00  0.00           C  
HETATM   36  O8  UNL     1      -8.379  -3.812   1.669  1.00  0.00           O  
HETATM   37  C29 UNL     1      -8.390  -4.153  -0.737  1.00  0.00           C  
HETATM   38  O9  UNL     1      -9.323  -4.635  -1.664  1.00  0.00           O  
HETATM   39  C30 UNL     1      -7.377  -3.257  -1.401  1.00  0.00           C  
HETATM   40  O10 UNL     1      -7.795  -2.912  -2.711  1.00  0.00           O  
HETATM   41  C31 UNL     1      -4.976   0.579   0.077  1.00  0.00           C  
HETATM   42  O11 UNL     1      -5.570   1.506  -0.798  1.00  0.00           O  
HETATM   43  C32 UNL     1      -6.379   2.441  -0.259  1.00  0.00           C  
HETATM   44  O12 UNL     1      -5.771   3.693  -0.546  1.00  0.00           O  
HETATM   45  C33 UNL     1      -6.278   4.727   0.193  1.00  0.00           C  
HETATM   46  C34 UNL     1      -5.651   4.685   1.576  1.00  0.00           C  
HETATM   47  O13 UNL     1      -4.272   4.826   1.431  1.00  0.00           O  
HETATM   48  C35 UNL     1      -7.781   4.560   0.313  1.00  0.00           C  
HETATM   49  O14 UNL     1      -8.434   5.772   0.519  1.00  0.00           O  
HETATM   50  C36 UNL     1      -8.256   3.889  -0.976  1.00  0.00           C  
HETATM   51  O15 UNL     1      -9.643   3.793  -0.973  1.00  0.00           O  
HETATM   52  C37 UNL     1      -7.705   2.462  -0.982  1.00  0.00           C  
HETATM   53  O16 UNL     1      -8.648   1.658  -0.357  1.00  0.00           O  
HETATM   54  C38 UNL     1      -3.518   0.887   0.230  1.00  0.00           C  
HETATM   55  O17 UNL     1      -3.434   1.792   1.329  1.00  0.00           O  
HETATM   56  C39 UNL     1       0.507   0.830  -0.190  1.00  0.00           C  
HETATM   57  C40 UNL     1      -0.008   1.317  -1.559  1.00  0.00           C  
HETATM   58  C41 UNL     1       0.221   2.065   0.687  1.00  0.00           C  
HETATM   59  O18 UNL     1       0.886   3.188   0.275  1.00  0.00           O  
HETATM   60  C42 UNL     1       1.994   0.650  -0.234  1.00  0.00           C  
HETATM   61  C43 UNL     1       2.673   1.047   1.048  1.00  0.00           C  
HETATM   62  C44 UNL     1       4.173   0.859   0.997  1.00  0.00           C  
HETATM   63  C45 UNL     1       4.421  -0.609   0.765  1.00  0.00           C  
HETATM   64  C46 UNL     1       3.808  -1.362   1.912  1.00  0.00           C  
HETATM   65  C47 UNL     1       7.955   0.506   0.363  1.00  0.00           C  
HETATM   66  C48 UNL     1       8.835   1.126  -0.659  1.00  0.00           C  
HETATM   67  H1  UNL     1      12.055   0.721  -1.633  1.00  0.00           H  
HETATM   68  H2  UNL     1      10.782   1.510  -2.735  1.00  0.00           H  
HETATM   69  H3  UNL     1      11.033   2.155  -1.095  1.00  0.00           H  
HETATM   70  H4  UNL     1       8.566  -0.242  -2.769  1.00  0.00           H  
HETATM   71  H5  UNL     1      10.266  -0.422  -3.258  1.00  0.00           H  
HETATM   72  H6  UNL     1       9.546  -1.629  -2.179  1.00  0.00           H  
HETATM   73  H7  UNL     1      11.295  -0.200   0.488  1.00  0.00           H  
HETATM   74  H8  UNL     1      11.203  -1.368  -0.841  1.00  0.00           H  
HETATM   75  H9  UNL     1       8.855  -1.885  -0.296  1.00  0.00           H  
HETATM   76  H10 UNL     1      10.968  -2.200   1.547  1.00  0.00           H  
HETATM   77  H11 UNL     1       9.196   0.893   2.848  1.00  0.00           H  
HETATM   78  H12 UNL     1      10.137   1.190   1.370  1.00  0.00           H  
HETATM   79  H13 UNL     1      10.516  -0.254   2.465  1.00  0.00           H  
HETATM   80  H14 UNL     1       8.208  -0.778   3.339  1.00  0.00           H  
HETATM   81  H15 UNL     1       8.137  -2.206   2.317  1.00  0.00           H  
HETATM   82  H16 UNL     1       5.912  -1.619   2.854  1.00  0.00           H  
HETATM   83  H17 UNL     1       6.265   0.196   2.643  1.00  0.00           H  
HETATM   84  H18 UNL     1       6.989  -2.859   0.809  1.00  0.00           H  
HETATM   85  H19 UNL     1       6.327  -2.332  -0.757  1.00  0.00           H  
HETATM   86  H20 UNL     1       5.269  -3.041   0.504  1.00  0.00           H  
HETATM   87  H21 UNL     1       6.591   0.802  -1.926  1.00  0.00           H  
HETATM   88  H22 UNL     1       5.075  -1.186  -2.411  1.00  0.00           H  
HETATM   89  H23 UNL     1       4.325   0.421  -2.264  1.00  0.00           H  
HETATM   90  H24 UNL     1       3.967  -2.066  -0.672  1.00  0.00           H  
HETATM   91  H25 UNL     1       3.137  -1.116  -2.811  1.00  0.00           H  
HETATM   92  H26 UNL     1       2.429   0.582  -2.708  1.00  0.00           H  
HETATM   93  H27 UNL     1       1.406  -0.945  -2.757  1.00  0.00           H  
HETATM   94  H28 UNL     1       1.335  -2.398  -1.517  1.00  0.00           H  
HETATM   95  H29 UNL     1       2.236  -2.633  -0.045  1.00  0.00           H  
HETATM   96  H30 UNL     1       0.559  -2.026   1.282  1.00  0.00           H  
HETATM   97  H31 UNL     1      -0.351  -2.436  -0.131  1.00  0.00           H  
HETATM   98  H32 UNL     1      -0.522  -0.192   1.382  1.00  0.00           H  
HETATM   99  H33 UNL     1      -2.321  -0.206   1.570  1.00  0.00           H  
HETATM  100  H34 UNL     1      -4.465  -2.725  -0.498  1.00  0.00           H  
HETATM  101  H35 UNL     1      -3.146  -0.433  -2.037  1.00  0.00           H  
HETATM  102  H36 UNL     1      -2.872  -2.163  -2.298  1.00  0.00           H  
HETATM  103  H37 UNL     1      -4.338  -1.806  -3.786  1.00  0.00           H  
HETATM  104  H38 UNL     1      -5.652  -1.297   0.795  1.00  0.00           H  
HETATM  105  H39 UNL     1      -7.029  -2.302   0.477  1.00  0.00           H  
HETATM  106  H40 UNL     1     -10.380  -1.943  -0.030  1.00  0.00           H  
HETATM  107  H41 UNL     1      -9.341  -0.368   1.620  1.00  0.00           H  
HETATM  108  H42 UNL     1      -8.099  -1.552   2.037  1.00  0.00           H  
HETATM  109  H43 UNL     1     -10.773  -1.523   2.828  1.00  0.00           H  
HETATM  110  H44 UNL     1     -10.027  -4.067   0.572  1.00  0.00           H  
HETATM  111  H45 UNL     1      -7.607  -4.393   1.574  1.00  0.00           H  
HETATM  112  H46 UNL     1      -7.842  -5.062  -0.371  1.00  0.00           H  
HETATM  113  H47 UNL     1     -10.101  -4.008  -1.678  1.00  0.00           H  
HETATM  114  H48 UNL     1      -6.382  -3.748  -1.481  1.00  0.00           H  
HETATM  115  H49 UNL     1      -8.596  -2.358  -2.715  1.00  0.00           H  
HETATM  116  H50 UNL     1      -5.437   0.914   1.068  1.00  0.00           H  
HETATM  117  H51 UNL     1      -6.580   2.379   0.829  1.00  0.00           H  
HETATM  118  H52 UNL     1      -6.016   5.729  -0.214  1.00  0.00           H  
HETATM  119  H53 UNL     1      -5.997   5.564   2.190  1.00  0.00           H  
HETATM  120  H54 UNL     1      -5.819   3.733   2.114  1.00  0.00           H  
HETATM  121  H55 UNL     1      -3.777   4.549   2.237  1.00  0.00           H  
HETATM  122  H56 UNL     1      -7.966   3.872   1.164  1.00  0.00           H  
HETATM  123  H57 UNL     1      -9.401   5.616   0.316  1.00  0.00           H  
HETATM  124  H58 UNL     1      -7.885   4.393  -1.875  1.00  0.00           H  
HETATM  125  H59 UNL     1      -9.961   3.114  -1.626  1.00  0.00           H  
HETATM  126  H60 UNL     1      -7.607   2.089  -2.034  1.00  0.00           H  
HETATM  127  H61 UNL     1      -9.215   1.178  -1.023  1.00  0.00           H  
HETATM  128  H62 UNL     1      -3.173   1.562  -0.624  1.00  0.00           H  
HETATM  129  H63 UNL     1      -2.697   1.475   1.901  1.00  0.00           H  
HETATM  130  H64 UNL     1      -0.952   1.932  -1.396  1.00  0.00           H  
HETATM  131  H65 UNL     1      -0.363   0.495  -2.197  1.00  0.00           H  
HETATM  132  H66 UNL     1       0.675   2.008  -2.050  1.00  0.00           H  
HETATM  133  H67 UNL     1       0.293   1.839   1.744  1.00  0.00           H  
HETATM  134  H68 UNL     1      -0.869   2.274   0.492  1.00  0.00           H  
HETATM  135  H69 UNL     1       0.575   3.554  -0.584  1.00  0.00           H  
HETATM  136  H70 UNL     1       2.337   1.464  -0.956  1.00  0.00           H  
HETATM  137  H71 UNL     1       2.298   0.592   1.960  1.00  0.00           H  
HETATM  138  H72 UNL     1       2.551   2.140   1.184  1.00  0.00           H  
HETATM  139  H73 UNL     1       4.546   1.504   0.192  1.00  0.00           H  
HETATM  140  H74 UNL     1       4.558   1.119   1.997  1.00  0.00           H  
HETATM  141  H75 UNL     1       4.200  -2.362   2.088  1.00  0.00           H  
HETATM  142  H76 UNL     1       2.725  -1.380   1.927  1.00  0.00           H  
HETATM  143  H77 UNL     1       4.073  -0.763   2.840  1.00  0.00           H  
HETATM  144  H78 UNL     1       7.651   1.350   1.071  1.00  0.00           H  
HETATM  145  H79 UNL     1       9.317   2.047  -0.198  1.00  0.00           H  
HETATM  146  H80 UNL     1       8.290   1.545  -1.512  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    4   66
CONECT    3   70   71   72
CONECT    4    5   73   74
CONECT    5    6    7   75
CONECT    6   76
CONECT    7    8    9   65
CONECT    8   77   78   79
CONECT    9   10   80   81
CONECT   10   11   82   83
CONECT   11   12   13   63
CONECT   12   84   85   86
CONECT   13   14   14   65
CONECT   14   15   87
CONECT   15   16   88   89
CONECT   16   17   63   90
CONECT   17   18   19   60
CONECT   18   91   92   93
CONECT   19   20   94   95
CONECT   20   21   96   97
CONECT   21   22   56   98
CONECT   22   23
CONECT   23   24   54   99
CONECT   24   25
CONECT   25   26   28  100
CONECT   26   27  101  102
CONECT   27  103
CONECT   28   29   41  104
CONECT   29   30
CONECT   30   31   39  105
CONECT   31   32
CONECT   32   33   35  106
CONECT   33   34  107  108
CONECT   34  109
CONECT   35   36   37  110
CONECT   36  111
CONECT   37   38   39  112
CONECT   38  113
CONECT   39   40  114
CONECT   40  115
CONECT   41   42   54  116
CONECT   42   43
CONECT   43   44   52  117
CONECT   44   45
CONECT   45   46   48  118
CONECT   46   47  119  120
CONECT   47  121
CONECT   48   49   50  122
CONECT   49  123
CONECT   50   51   52  124
CONECT   51  125
CONECT   52   53  126
CONECT   53  127
CONECT   54   55  128
CONECT   55  129
CONECT   56   57   58   60
CONECT   57  130  131  132
CONECT   58   59  133  134
CONECT   59  135
CONECT   60   61  136
CONECT   61   62  137  138
CONECT   62   63  139  140
CONECT   63   64
CONECT   64  141  142  143
CONECT   65   66  144
CONECT   66  145  146
END
Download

SMILES for HMDB0039519 (Phaseoluside A)

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1
Download

INCHI for HMDB0039519 (Phaseoluside A)

InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H80O18
Average Molecular Weight945.138
Monoisotopic Molecular Weight944.534465756
IUPAC Name2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number137231-80-2
SMILES
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1
InChI Identifier
InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3
InChI KeyZKTQSWBSOLFYDL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point245 - 248 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP1.34ALOGPS
logP-0.42ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area298.14 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity232.44 m³·mol⁻¹ChemAxon
Polarizability103.88 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-329.01230932474
DeepCCS[M+Na]+303.04830932474
AllCCS[M+H]+301.132859911
AllCCS[M+H-H2O]+301.332859911
AllCCS[M+NH4]+300.932859911
AllCCS[M+Na]+300.832859911
AllCCS[M-H]-258.532859911
AllCCS[M+Na-2H]-264.832859911
AllCCS[M+HCOO]-271.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 10V, Positive-QTOFsplash10-0690-0000701906-ed915ad04cd8e910f5862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 20V, Positive-QTOFsplash10-014l-0000903701-586bed1961e943864f5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 40V, Positive-QTOFsplash10-014i-0202908411-ae9b99fe7d4bc0d863dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 10V, Negative-QTOFsplash10-08j3-0200701639-7e341f73e4bf641699c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 20V, Negative-QTOFsplash10-06vr-0210903602-d7ffbbbba2bf22b5892b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 40V, Negative-QTOFsplash10-0a6r-1300902100-800dfa8b351af9e0b1da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 10V, Negative-QTOFsplash10-0006-0100000219-f5e537462dfa861228622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 20V, Negative-QTOFsplash10-052f-7400000196-66766fe682d6ae848b382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 40V, Negative-QTOFsplash10-0pvi-5000009210-e2a859d754a466116adc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 10V, Positive-QTOFsplash10-05mk-0200300409-89ffb97228f33facc81c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 20V, Positive-QTOFsplash10-00yj-1310301905-3090bd025da45c452ac32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phaseoluside A 40V, Positive-QTOFsplash10-00fs-6700002951-3398b30977a38e88026f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019130
KNApSAcK IDC00057040
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752669
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.