Hmdb loader

Showing metabocard for Neomacrostemonoside D (HMDB0034308)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:07:01 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034308
Secondary Accession Numbers
  • HMDB34308
Metabolite Identification
Common NameNeomacrostemonoside D
DescriptionNeomacrostemonoside D belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Neomacrostemonoside D is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862543
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034308 (Neomacrostemonoside D)


  Mrv0541 05061307422D          

 77 86  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7964    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9275    5.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4086    2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7614    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0034308 (Neomacrostemonoside D)

HMDB0034308
     RDKit          3D
Neomacrostemonoside D
163172  0  0  0  0  0  0  0  0999 V2000
  -10.8031   -2.7472    4.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5217   -1.9715    4.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0100   -1.6485    5.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8399   -1.5732    3.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -0.8406    3.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984   -0.5985    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231    0.1099    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -0.1766    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    0.6813    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -0.0513    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    0.1866   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -0.9178   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -2.1040   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.3045   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -0.4976    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    0.0196    0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.7872    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -1.2791    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -1.4130    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.0878    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    0.5485    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8170    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    1.5511   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    2.0869   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.0993    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0133    1.2429    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2908   -0.8023   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2923   -1.5891   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5748   -1.0083    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1090    1.8178   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0701   -0.2862    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.1078   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4649   -0.4767    2.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.3620    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.2228    2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -0.0862   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7353   -1.9821   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5020   -3.4456   -3.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4102   -4.3169   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729   -3.8103   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546   -3.6094    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -3.9780   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176   -3.8392    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -3.0207   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -3.5562   -3.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    0.6302   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933    2.0026   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947    2.5051   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3602    3.3067   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0189    4.6126   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1442    5.3240    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    4.6944    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617    5.2543   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6061    6.6143   -1.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786    4.6064   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    5.0465   -3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783    3.1120   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100    2.6907   -3.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034308 (Neomacrostemonoside D)


  Mrv0541 05061307422D          

 77 86  0  0  0  0            999 V2000
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   14.8444    4.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0486    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4086    2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7614    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
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 23  3  1  0  0  0  0
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 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
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 26  7  1  0  0  0  0
 27 10  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
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 31 17  1  0  0  0  0
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 33 20  1  0  0  0  0
 34 22  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 33  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 32  1  0  0  0  0
 44 40  1  0  0  0  0
 45 37  1  0  0  0  0
 46 45  1  0  0  0  0
 47 43  1  0  0  0  0
 48 41  1  0  0  0  0
 49 42  1  0  0  0  0
 50 46  1  0  0  0  0
 51  4  1  0  0  0  0
 51 11  1  0  0  0  0
 51 24  1  0  0  0  0
 51 27  1  0  0  0  0
 52  5  1  0  0  0  0
 52 12  1  0  0  0  0
 52 28  1  0  0  0  0
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 55 17  1  0  0  0  0
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 68 19  1  0  0  0  0
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 70 30  1  0  0  0  0
 70 48  1  0  0  0  0
 71 31  1  0  0  0  0
 71 49  1  0  0  0  0
 72 32  1  0  0  0  0
 72 47  1  0  0  0  0
 73 33  1  0  0  0  0
 73 50  1  0  0  0  0
 74 44  1  0  0  0  0
 74 50  1  0  0  0  0
 75 45  1  0  0  0  0
 75 48  1  0  0  0  0
 76 46  1  0  0  0  0
 76 49  1  0  0  0  0
 77 29  1  0  0  0  0
 77 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034308

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(COC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(58)30(16-54)70-48/h21-22,24-50,54-56,58-66H,6-20H2,1-5H3

> <INCHI_KEY>
UMJXUWDTBAXFNN-UHFFFAOYSA-N

> <FORMULA>
C53H86O24

> <MOLECULAR_WEIGHT>
1107.2355

> <EXACT_MASS>
1106.55090368

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
117.07022344788638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-1.3093322369999965

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19272490044924

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754240989356331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
361.3600000000001

> <JCHEM_REFRACTIVITY>
258.22060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034308 (Neomacrostemonoside D)

HMDB0034308
     RDKit          3D
Neomacrostemonoside D
163172  0  0  0  0  0  0  0  0999 V2000
  -10.8031   -2.7472    4.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5217   -1.9715    4.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0100   -1.6485    5.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8399   -1.5732    3.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -0.8406    3.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984   -0.5985    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231    0.1099    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -0.1766    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    0.6813    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -0.0513    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    0.1866   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -0.9178   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -2.1040   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.3045   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -0.4976    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    0.0196    0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.7872    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -1.2791    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -1.4130    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.0878    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    0.5485    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8170    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    1.5511   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    2.0869   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.0993    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -0.2187    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401   -1.2738    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -1.4239   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7073   -0.1202   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400    0.0798   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    1.0586    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    1.2429    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060    0.2314    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.7305    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1917    0.2861    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    1.1446    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168    0.6150   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4075   -0.7912   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2908   -0.8023   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2923   -1.5891   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5748   -1.0083    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2234    0.3976   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1090    1.8178   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0701   -0.2862    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.1078   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.6719    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -0.4767    2.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.3620    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.2228    2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -0.0862   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -1.3976   -0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271   -1.7132   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7353   -1.9821   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5766   -2.8054   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5020   -3.4456   -3.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4102   -4.3169   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729   -3.8103   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546   -3.6094    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -3.9780   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176   -3.8392    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -3.0207   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -3.5562   -3.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    0.6302   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933    2.0026   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947    2.5051   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3602    3.3067   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0189    4.6126   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1442    5.3240    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    4.6944    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617    5.2543   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6061    6.6143   -1.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786    4.6064   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    5.0465   -3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783    3.1120   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100    2.6907   -3.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2812    0.1207    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3553   -0.7378    1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5609   -2.0376    4.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0942   -3.1711    5.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6458   -3.5231    3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384    0.1155    4.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8581   -1.4310    3.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0495   -1.6011    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -1.2323    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.1497    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    1.1462   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -0.6829   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -0.9386   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -2.7835   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.5065    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.6966    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -0.6883    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.3277    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -2.1363    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.8546    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.1871    3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    1.6342    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    0.1849    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.5591    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    2.4418   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.9592   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    3.0498    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.3733   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    1.4444    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039   -0.4605   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -1.0735    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -2.2340    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -1.7880   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473   -2.2385    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    1.1008   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.6272   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6011   -0.1069   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    1.9783   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610    1.0766    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610    2.2926    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -0.5882    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1582    2.2221    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603    1.2335    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4910    0.7533    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6371    1.3195   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3713   -1.3468   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5047   -1.5126   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9403    0.2148   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2295   -1.0487   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   -2.5879    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -1.8924   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5818   -0.1705   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3635    2.0367   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    2.5314   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0875    2.1013   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515   -1.3782    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.3930   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -0.9096   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -1.7003    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.4617    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    1.3499    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.0891    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    0.3543   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -0.8940   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2619   -2.1496   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9133   -4.0444   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0664   -2.7043   -3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1520   -5.2760   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4358   -4.8129   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3098   -3.7892    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -5.0115   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -3.9830    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283   -2.9449   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -3.7746   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4389    0.3166   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9530    1.6536   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873    4.7425    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0666    5.3405   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8101    6.3581    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2006    3.7461    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5843    4.9156   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341    7.0158   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    4.9765   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    5.0126   -4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    2.7028   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9903    2.5662   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6707    0.9278    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8540   -0.4218    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034308 (Neomacrostemonoside D)

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       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.702  -2.867   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.087   2.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.865  10.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.787   2.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.319  -0.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.164  -2.778   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.395   3.656   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.556   9.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.479   1.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.628   1.261   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.242   4.943   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.093   9.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.474   2.548   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.550   6.319   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.784   7.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.707   0.154   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.013   6.408   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.938   6.587   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.861  -1.133   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.016   1.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.783   3.924   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.246   4.014   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.324  -1.043   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.167   5.122   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.401   6.677   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.400   2.727   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      36.624   2.190   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      26.327  10.805   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.250   3.085   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      29.318  -4.064   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      36.779   4.853   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      30.939  10.537   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      32.012   2.459   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      35.397   7.605   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      32.322   7.784   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      27.245   0.064   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      33.263   7.928   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      31.306   5.880   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      29.473  -1.401   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.724  -0.960   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      32.858   3.745   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.710   8.053   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      22.632   0.333   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      28.091   1.351   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      25.862   2.817   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      30.629   5.211   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      27.555   5.390   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   51                                                            
CONECT    5   52                                                            
CONECT    6    7   24                                                       
CONECT    7    6   26                                                       
CONECT    8   13   21                                                       
CONECT    9   11   25                                                       
CONECT   10   12   27                                                       
CONECT   11    9   51                                                       
CONECT   12   10   52                                                       
CONECT   13    8   53                                                       
CONECT   14   24   25                                                       
CONECT   15   28   29                                                       
CONECT   16   30   54                                                       
CONECT   17   31   55                                                       
CONECT   18   32   56                                                       
CONECT   19   21   68                                                       
CONECT   20   33   67                                                       
CONECT   21    1    8   19                                                  
CONECT   22    2   34   53                                                  
CONECT   23    3   57   67                                                  
CONECT   24    6   14   51                                                  
CONECT   25    9   14   69                                                  
CONECT   26    7   27   28                                                  
CONECT   27   10   26   51                                                  
CONECT   28   15   26   52                                                  
CONECT   29   15   34   77                                                  
CONECT   30   16   35   70                                                  
CONECT   31   17   36   71                                                  
CONECT   32   18   44   72                                                  
CONECT   33   20   37   73                                                  
CONECT   34   22   29   52                                                  
CONECT   35   30   38   58                                                  
CONECT   36   31   39   59                                                  
CONECT   37   33   45   60                                                  
CONECT   38   35   41   61                                                  
CONECT   39   36   42   62                                                  
CONECT   40   43   44   63                                                  
CONECT   41   38   48   64                                                  
CONECT   42   39   49   65                                                  
CONECT   43   40   47   66                                                  
CONECT   44   32   40   74                                                  
CONECT   45   37   46   75                                                  
CONECT   46   45   50   76                                                  
CONECT   47   43   69   72                                                  
CONECT   48   41   70   75                                                  
CONECT   49   42   71   76                                                  
CONECT   50   46   73   74                                                  
CONECT   51    4   11   24   27                                             
CONECT   52    5   12   28   34                                             
CONECT   53   13   22   68   77                                             
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   23                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   42                                                            
CONECT   66   43                                                            
CONECT   67   20   23                                                       
CONECT   68   19   53                                                       
CONECT   69   25   47                                                       
CONECT   70   30   48                                                       
CONECT   71   31   49                                                       
CONECT   72   32   47                                                       
CONECT   73   33   50                                                       
CONECT   74   44   50                                                       
CONECT   75   45   48                                                       
CONECT   76   46   49                                                       
CONECT   77   29   53                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  172    0
END
Download

3D PDB for HMDB0034308 (Neomacrostemonoside D)

COMPND    HMDB0034308
HETATM    1  C1  UNL     1     -10.803  -2.747   4.488  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.522  -1.971   4.583  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.010  -1.648   5.683  1.00  0.00           O  
HETATM    4  O2  UNL     1      -8.840  -1.573   3.434  1.00  0.00           O  
HETATM    5  C3  UNL     1      -7.630  -0.841   3.479  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.198  -0.599   2.047  1.00  0.00           C  
HETATM    7  O3  UNL     1      -6.023   0.110   1.964  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.422  -0.177   0.741  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.349   0.681   0.493  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.193  -0.051   0.454  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.303   0.187  -0.718  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.484  -0.918  -1.759  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.054  -2.104  -1.198  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.007   0.305  -0.394  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.394  -0.498   0.503  1.00  0.00           C  
HETATM   16  O7  UNL     1       0.826   0.020   0.936  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.907  -0.787   0.709  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.610  -1.279   1.941  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.093  -1.413   1.570  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.727  -0.088   1.311  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.967   0.549   2.688  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.821   0.817   0.463  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.588   1.551  -0.609  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.911   2.087  -0.182  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.721   1.099   0.618  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.991  -0.219   0.531  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.940  -1.274   0.979  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.963  -1.424  -0.123  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.707  -0.120  -0.405  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.640   0.080  -1.924  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.165   1.059   0.315  1.00  0.00           C  
HETATM   32  C25 UNL     1       9.013   1.243   1.580  1.00  0.00           C  
HETATM   33  C26 UNL     1      10.106   0.231   1.529  1.00  0.00           C  
HETATM   34  O8  UNL     1      11.377   0.731   1.725  1.00  0.00           O  
HETATM   35  C27 UNL     1      12.192   0.286   0.685  1.00  0.00           C  
HETATM   36  C28 UNL     1      13.390   1.145   0.618  1.00  0.00           C  
HETATM   37  C29 UNL     1      14.517   0.615  -0.195  1.00  0.00           C  
HETATM   38  C30 UNL     1      14.408  -0.791  -0.638  1.00  0.00           C  
HETATM   39  C31 UNL     1      14.291  -0.802  -2.170  1.00  0.00           C  
HETATM   40  C32 UNL     1      13.292  -1.589  -0.084  1.00  0.00           C  
HETATM   41  O9  UNL     1      12.575  -1.008   0.924  1.00  0.00           O  
HETATM   42  C33 UNL     1      11.223   0.398  -0.492  1.00  0.00           C  
HETATM   43  C34 UNL     1      11.109   1.818  -0.862  1.00  0.00           C  
HETATM   44  C35 UNL     1      10.070  -0.286   0.100  1.00  0.00           C  
HETATM   45  C36 UNL     1       2.857  -0.108  -0.252  1.00  0.00           C  
HETATM   46  C37 UNL     1      -1.252  -0.672   1.730  1.00  0.00           C  
HETATM   47  O10 UNL     1      -0.465  -0.477   2.856  1.00  0.00           O  
HETATM   48  C38 UNL     1      -2.376   0.362   1.697  1.00  0.00           C  
HETATM   49  O11 UNL     1      -3.109   0.223   2.855  1.00  0.00           O  
HETATM   50  C39 UNL     1      -6.434  -0.086  -0.347  1.00  0.00           C  
HETATM   51  O12 UNL     1      -6.819  -1.398  -0.699  1.00  0.00           O  
HETATM   52  C40 UNL     1      -6.527  -1.713  -2.004  1.00  0.00           C  
HETATM   53  O13 UNL     1      -7.735  -1.982  -2.653  1.00  0.00           O  
HETATM   54  C41 UNL     1      -8.577  -2.805  -1.972  1.00  0.00           C  
HETATM   55  C42 UNL     1      -9.502  -3.446  -3.017  1.00  0.00           C  
HETATM   56  O14 UNL     1     -10.410  -4.317  -2.414  1.00  0.00           O  
HETATM   57  C43 UNL     1      -7.973  -3.810  -1.085  1.00  0.00           C  
HETATM   58  O15 UNL     1      -8.355  -3.609   0.263  1.00  0.00           O  
HETATM   59  C44 UNL     1      -6.511  -3.978  -1.119  1.00  0.00           C  
HETATM   60  O16 UNL     1      -5.918  -3.839   0.157  1.00  0.00           O  
HETATM   61  C45 UNL     1      -5.767  -3.021  -2.020  1.00  0.00           C  
HETATM   62  O17 UNL     1      -5.841  -3.556  -3.313  1.00  0.00           O  
HETATM   63  C46 UNL     1      -7.705   0.630  -0.004  1.00  0.00           C  
HETATM   64  O18 UNL     1      -7.593   2.003  -0.088  1.00  0.00           O  
HETATM   65  C47 UNL     1      -8.395   2.505  -1.110  1.00  0.00           C  
HETATM   66  O19 UNL     1      -9.360   3.307  -0.574  1.00  0.00           O  
HETATM   67  C48 UNL     1      -9.019   4.613  -0.336  1.00  0.00           C  
HETATM   68  C49 UNL     1     -10.144   5.324   0.378  1.00  0.00           C  
HETATM   69  O20 UNL     1     -10.392   4.694   1.584  1.00  0.00           O  
HETATM   70  C50 UNL     1      -8.762   5.254  -1.706  1.00  0.00           C  
HETATM   71  O21 UNL     1      -8.606   6.614  -1.637  1.00  0.00           O  
HETATM   72  C51 UNL     1      -7.479   4.606  -2.185  1.00  0.00           C  
HETATM   73  O22 UNL     1      -7.253   5.047  -3.485  1.00  0.00           O  
HETATM   74  C52 UNL     1      -7.578   3.112  -2.221  1.00  0.00           C  
HETATM   75  O23 UNL     1      -8.010   2.691  -3.483  1.00  0.00           O  
HETATM   76  C53 UNL     1      -8.281   0.121   1.274  1.00  0.00           C  
HETATM   77  O24 UNL     1      -9.355  -0.738   1.048  1.00  0.00           O  
HETATM   78  H1  UNL     1     -11.561  -2.038   4.089  1.00  0.00           H  
HETATM   79  H2  UNL     1     -11.094  -3.171   5.449  1.00  0.00           H  
HETATM   80  H3  UNL     1     -10.646  -3.523   3.711  1.00  0.00           H  
HETATM   81  H4  UNL     1      -7.738   0.116   4.038  1.00  0.00           H  
HETATM   82  H5  UNL     1      -6.858  -1.431   3.988  1.00  0.00           H  
HETATM   83  H6  UNL     1      -7.050  -1.601   1.604  1.00  0.00           H  
HETATM   84  H7  UNL     1      -5.024  -1.232   0.857  1.00  0.00           H  
HETATM   85  H8  UNL     1      -3.351  -1.150   0.582  1.00  0.00           H  
HETATM   86  H9  UNL     1      -2.687   1.146  -1.221  1.00  0.00           H  
HETATM   87  H10 UNL     1      -1.794  -0.683  -2.601  1.00  0.00           H  
HETATM   88  H11 UNL     1      -3.504  -0.939  -2.156  1.00  0.00           H  
HETATM   89  H12 UNL     1      -1.823  -2.784  -1.896  1.00  0.00           H  
HETATM   90  H13 UNL     1      -0.265  -1.507   0.055  1.00  0.00           H  
HETATM   91  H14 UNL     1       1.533  -1.697   0.190  1.00  0.00           H  
HETATM   92  H15 UNL     1       2.449  -0.688   2.838  1.00  0.00           H  
HETATM   93  H16 UNL     1       2.292  -2.328   2.203  1.00  0.00           H  
HETATM   94  H17 UNL     1       4.197  -2.136   0.764  1.00  0.00           H  
HETATM   95  H18 UNL     1       4.596  -1.855   2.481  1.00  0.00           H  
HETATM   96  H19 UNL     1       5.923   0.187   3.122  1.00  0.00           H  
HETATM   97  H20 UNL     1       4.845   1.634   2.671  1.00  0.00           H  
HETATM   98  H21 UNL     1       4.187   0.185   3.421  1.00  0.00           H  
HETATM   99  H22 UNL     1       3.326   1.559   1.092  1.00  0.00           H  
HETATM  100  H23 UNL     1       3.950   2.442  -0.886  1.00  0.00           H  
HETATM  101  H24 UNL     1       4.640   0.959  -1.559  1.00  0.00           H  
HETATM  102  H25 UNL     1       5.733   3.050   0.379  1.00  0.00           H  
HETATM  103  H26 UNL     1       6.465   2.373  -1.097  1.00  0.00           H  
HETATM  104  H27 UNL     1       6.614   1.444   1.689  1.00  0.00           H  
HETATM  105  H28 UNL     1       5.704  -0.460  -0.523  1.00  0.00           H  
HETATM  106  H29 UNL     1       7.408  -1.073   1.963  1.00  0.00           H  
HETATM  107  H30 UNL     1       6.410  -2.234   1.059  1.00  0.00           H  
HETATM  108  H31 UNL     1       7.410  -1.788  -1.015  1.00  0.00           H  
HETATM  109  H32 UNL     1       8.647  -2.238   0.177  1.00  0.00           H  
HETATM  110  H33 UNL     1       8.214   1.101  -2.153  1.00  0.00           H  
HETATM  111  H34 UNL     1       7.912  -0.627  -2.398  1.00  0.00           H  
HETATM  112  H35 UNL     1       9.601  -0.107  -2.407  1.00  0.00           H  
HETATM  113  H36 UNL     1       8.387   1.978  -0.306  1.00  0.00           H  
HETATM  114  H37 UNL     1       8.361   1.077   2.489  1.00  0.00           H  
HETATM  115  H38 UNL     1       9.361   2.293   1.695  1.00  0.00           H  
HETATM  116  H39 UNL     1       9.861  -0.588   2.259  1.00  0.00           H  
HETATM  117  H40 UNL     1      13.158   2.222   0.366  1.00  0.00           H  
HETATM  118  H41 UNL     1      13.760   1.234   1.687  1.00  0.00           H  
HETATM  119  H42 UNL     1      15.491   0.753   0.360  1.00  0.00           H  
HETATM  120  H43 UNL     1      14.637   1.319  -1.073  1.00  0.00           H  
HETATM  121  H44 UNL     1      15.371  -1.347  -0.436  1.00  0.00           H  
HETATM  122  H45 UNL     1      13.505  -1.513  -2.492  1.00  0.00           H  
HETATM  123  H46 UNL     1      13.940   0.215  -2.515  1.00  0.00           H  
HETATM  124  H47 UNL     1      15.230  -1.049  -2.665  1.00  0.00           H  
HETATM  125  H48 UNL     1      13.650  -2.588   0.311  1.00  0.00           H  
HETATM  126  H49 UNL     1      12.555  -1.892  -0.886  1.00  0.00           H  
HETATM  127  H50 UNL     1      11.582  -0.170  -1.371  1.00  0.00           H  
HETATM  128  H51 UNL     1      10.364   2.037  -1.658  1.00  0.00           H  
HETATM  129  H52 UNL     1      11.025   2.531  -0.011  1.00  0.00           H  
HETATM  130  H53 UNL     1      12.088   2.101  -1.359  1.00  0.00           H  
HETATM  131  H54 UNL     1      10.351  -1.378   0.195  1.00  0.00           H  
HETATM  132  H55 UNL     1       2.281   0.393  -1.038  1.00  0.00           H  
HETATM  133  H56 UNL     1       3.472  -0.910  -0.719  1.00  0.00           H  
HETATM  134  H57 UNL     1      -1.669  -1.700   1.765  1.00  0.00           H  
HETATM  135  H58 UNL     1      -0.220   0.462   2.998  1.00  0.00           H  
HETATM  136  H59 UNL     1      -1.936   1.350   1.586  1.00  0.00           H  
HETATM  137  H60 UNL     1      -3.457   1.089   3.198  1.00  0.00           H  
HETATM  138  H61 UNL     1      -5.982   0.354  -1.271  1.00  0.00           H  
HETATM  139  H62 UNL     1      -6.024  -0.894  -2.554  1.00  0.00           H  
HETATM  140  H63 UNL     1      -9.262  -2.150  -1.359  1.00  0.00           H  
HETATM  141  H64 UNL     1      -8.913  -4.044  -3.754  1.00  0.00           H  
HETATM  142  H65 UNL     1     -10.066  -2.704  -3.580  1.00  0.00           H  
HETATM  143  H66 UNL     1     -10.152  -5.276  -2.553  1.00  0.00           H  
HETATM  144  H67 UNL     1      -8.436  -4.813  -1.332  1.00  0.00           H  
HETATM  145  H68 UNL     1      -9.310  -3.789   0.330  1.00  0.00           H  
HETATM  146  H69 UNL     1      -6.195  -5.011  -1.448  1.00  0.00           H  
HETATM  147  H70 UNL     1      -6.551  -3.983   0.882  1.00  0.00           H  
HETATM  148  H71 UNL     1      -4.728  -2.945  -1.697  1.00  0.00           H  
HETATM  149  H72 UNL     1      -4.940  -3.775  -3.677  1.00  0.00           H  
HETATM  150  H73 UNL     1      -8.439   0.317  -0.813  1.00  0.00           H  
HETATM  151  H74 UNL     1      -8.953   1.654  -1.611  1.00  0.00           H  
HETATM  152  H75 UNL     1      -8.087   4.742   0.240  1.00  0.00           H  
HETATM  153  H76 UNL     1     -11.067   5.341  -0.243  1.00  0.00           H  
HETATM  154  H77 UNL     1      -9.810   6.358   0.594  1.00  0.00           H  
HETATM  155  H78 UNL     1     -10.201   3.746   1.514  1.00  0.00           H  
HETATM  156  H79 UNL     1      -9.584   4.916  -2.375  1.00  0.00           H  
HETATM  157  H80 UNL     1      -9.534   7.016  -1.657  1.00  0.00           H  
HETATM  158  H81 UNL     1      -6.667   4.976  -1.548  1.00  0.00           H  
HETATM  159  H82 UNL     1      -8.112   5.013  -4.011  1.00  0.00           H  
HETATM  160  H83 UNL     1      -6.545   2.703  -2.112  1.00  0.00           H  
HETATM  161  H84 UNL     1      -8.990   2.566  -3.534  1.00  0.00           H  
HETATM  162  H85 UNL     1      -8.671   0.928   1.931  1.00  0.00           H  
HETATM  163  H86 UNL     1      -9.854  -0.422   0.250  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   81   82
CONECT    6    7   76   83
CONECT    7    8
CONECT    8    9   50   84
CONECT    9   10
CONECT   10   11   48   85
CONECT   11   12   14   86
CONECT   12   13   87   88
CONECT   13   89
CONECT   14   15
CONECT   15   16   46   90
CONECT   16   17
CONECT   17   18   45   91
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   22   26
CONECT   21   96   97   98
CONECT   22   23   45   99
CONECT   23   24  100  101
CONECT   24   25  102  103
CONECT   25   26   31  104
CONECT   26   27  105
CONECT   27   28  106  107
CONECT   28   29  108  109
CONECT   29   30   31   44
CONECT   30  110  111  112
CONECT   31   32  113
CONECT   32   33  114  115
CONECT   33   34   44  116
CONECT   34   35
CONECT   35   36   41   42
CONECT   36   37  117  118
CONECT   37   38  119  120
CONECT   38   39   40  121
CONECT   39  122  123  124
CONECT   40   41  125  126
CONECT   42   43   44  127
CONECT   43  128  129  130
CONECT   44  131
CONECT   45  132  133
CONECT   46   47   48  134
CONECT   47  135
CONECT   48   49  136
CONECT   49  137
CONECT   50   51   63  138
CONECT   51   52
CONECT   52   53   61  139
CONECT   53   54
CONECT   54   55   57  140
CONECT   55   56  141  142
CONECT   56  143
CONECT   57   58   59  144
CONECT   58  145
CONECT   59   60   61  146
CONECT   60  147
CONECT   61   62  148
CONECT   62  149
CONECT   63   64   76  150
CONECT   64   65
CONECT   65   66   74  151
CONECT   66   67
CONECT   67   68   70  152
CONECT   68   69  153  154
CONECT   69  155
CONECT   70   71   72  156
CONECT   71  157
CONECT   72   73   74  158
CONECT   73  159
CONECT   74   75  160
CONECT   75  161
CONECT   76   77  162
CONECT   77  163
END
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SMILES for HMDB0034308 (Neomacrostemonoside D)

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(COC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0034308 (Neomacrostemonoside D)

InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(58)30(16-54)70-48/h21-22,24-50,54-56,58-66H,6-20H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl)methyl acetic acidGenerator
Chemical FormulaC53H86O24
Average Molecular Weight1107.2355
Monoisotopic Molecular Weight1106.55090368
IUPAC Name(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl)methyl acetate
Traditional Name(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl)methyl acetate
CAS Registry Number226713-77-5
SMILES
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(COC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(58)30(16-54)70-48/h21-22,24-50,54-56,58-66H,6-20H2,1-5H3
InChI KeyUMJXUWDTBAXFNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point272 - 274 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.19 g/LALOGPS
logP-0.24ALOGPS
logP-1.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area361.36 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity258.22 m³·mol⁻¹ChemAxon
Polarizability117.07 ųChemAxon
Number of Rings10ChemAxon
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]-364.65330932474
DeepCCS[M+Na]+338.75130932474
AllCCS[M+H]+306.732859911
AllCCS[M+H-H2O]+307.432859911
AllCCS[M+NH4]+306.132859911
AllCCS[M+Na]+305.932859911
AllCCS[M-H]-287.132859911
AllCCS[M+Na-2H]-293.332859911
AllCCS[M+HCOO]-300.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 10V, Positive-QTOFsplash10-00os-8102450119-2717fe4b193a9a87b6d92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 20V, Positive-QTOFsplash10-00or-3123960427-a91e7f2fc8446a3962702016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 40V, Positive-QTOFsplash10-014i-9105640404-8cb59bec9ba67769e9fa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 10V, Negative-QTOFsplash10-0ar3-9200110002-d5d605a1bc6e049832a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 20V, Negative-QTOFsplash10-0ar9-9201210101-d4963bbe3abb5991bae82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 40V, Negative-QTOFsplash10-00or-9502520102-65df9734e82b4f3c7ed22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 10V, Positive-QTOFsplash10-0a4i-6901030005-98aa91a16407ea8ef4c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 20V, Positive-QTOFsplash10-052k-4409120002-53d7481561dd142a60402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 40V, Positive-QTOFsplash10-0a4r-9403300002-af7bd7c580d59235b84d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 10V, Negative-QTOFsplash10-0a4i-3900010000-d14884c13519b950a5b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 20V, Negative-QTOFsplash10-0a4i-9300000000-21928b6ae26a020e5cdf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neomacrostemonoside D 40V, Negative-QTOFsplash10-0api-9004110101-fe0c9d9579e8f2bc39bb2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB012656
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73157189
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.