NP-MRD: Showing NP-Card for Gageomacrolactin 2 (NP0011595)

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Record Information

Version

2.0

Created at

2021-01-05 21:13:50 UTC

Updated at

2021-07-15 17:09:23 UTC

NP-MRD ID

NP0011595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gageomacrolactin 2

Provided By

NPAtlas

Description

Gageomacrolactin 2 is found in Bacillus.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

 87 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
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    2.3095   -0.7028    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.9639    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -3.1677   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.7909   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -2.0533   -3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -3.0787   -4.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -1.0740   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -2.3160    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.5136    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.9197   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.7707   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.1583    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.1302    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.3009    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -3.7631    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -4.5183    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -2.1334   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -3.7845   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -3.2415    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.8864   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -2.3114   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -3.3420   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  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
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41  3  1  0
 32 23  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  1
 23 67  1  1
 25 68  1  6
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  6
 29 73  1  0
 30 74  1  1
 31 75  1  0
 32 76  1  6
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  1
 40 85  1  0
 41 86  1  0
 41 87  1  0
M  END


  Mrv1652307012121553D          

 87 88  0  0  0  0            999 V2000
   -4.0020   -1.8575    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -1.7862    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.4931   -1.1894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6720   -0.3659   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.6050   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.7393   -3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.0673   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.3540   -1.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6219    1.9314   -0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2136    3.0718    0.3514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0119    3.6063    1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3601    4.7040    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    2.5020    1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    2.5257    2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.6156    3.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    3.5461    3.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    3.9140    2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    3.3564    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    2.1637    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.1951    2.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4756   -0.2284    1.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9058   -0.2113    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -0.6677    0.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2617   -1.7804   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -2.0346   -1.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7739   -1.8002   -2.9229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6903   -2.6751   -3.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -1.4313   -1.2477 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5609   -2.3495   -0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -0.2070   -0.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4696    0.7452   -0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    0.3829   -0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2367    1.4556    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.8308    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -2.0877    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -3.1851    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -3.6657    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -3.1554   -0.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1436   -3.4109   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2857   -4.7969   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -2.6938   -1.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5866   -2.6521    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -0.9114    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -2.1715    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -1.3270   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -0.3182   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.3410   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.5971   -4.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.1284   -3.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    0.4381   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287    2.1096   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    2.3774   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    1.1492    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    3.8265   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    2.6464    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    4.0300    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    4.2727    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    5.3778    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    5.3206    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    4.0373    4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    4.7408    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    3.9937    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.8486    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    1.4055    2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.1963    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.7028    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.9639    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -3.1677   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.7909   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -2.0533   -3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -3.0787   -4.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -1.0740   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -2.3160    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.5136    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.9197   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.7707   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.1583    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.1302    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.3009    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -3.7631    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -4.5183    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -2.1334   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -3.7845   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -3.2415    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.8864   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -2.3114   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -3.3420   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41  3  1  0  0  0  0
 32 23  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  1  0  0  0
 23 67  1  1  0  0  0
 25 68  1  6  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  6  0  0  0
 29 73  1  0  0  0  0
 30 74  1  1  0  0  0
 31 75  1  0  0  0  0
 32 76  1  6  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 84  1  1  0  0  0
 40 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C2([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O10/c1-22-14-8-4-3-5-10-18-25(38-2)20-23(33)15-9-6-11-16-24(17-12-7-13-19-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3,5-7,9-13,16,18-19,22-26,28-33,35-37H,4,8,14-15,17,20-21H2,1-2H3/b5-3-,9-6-,12-7-,16-11-,18-10-,19-13-/t22-,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1

> <INCHI_KEY>
RQTSCDVSKIOZMR-LTSOVUDXSA-N

> <FORMULA>
C31H46O10

> <MOLECULAR_WEIGHT>
578.699

> <EXACT_MASS>
578.309097681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.81802019847514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14-hydroxy-16-methoxy-24-methyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.3856356959999987

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195157342362336

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209549377543965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7501893881336876

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
160.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14-hydroxy-16-methoxy-24-methyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.002  -1.857   0.680  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.749  -1.786   0.144  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.647  -1.493  -1.189  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.672  -0.366  -1.350  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.783   0.605  -2.228  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.862   0.739  -3.169  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.089   1.067  -2.824  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.589   1.354  -1.473  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.622   1.931  -0.509  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.214   3.072   0.351  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.012   3.606   1.116  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.360   4.704   2.054  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.380   2.502   1.714  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.758   2.526   2.953  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.017   1.616   3.821  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.798   3.546   3.356  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.263   3.914   2.658  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.638   3.356   1.386  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.156   2.164   1.166  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.439   1.195   2.236  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.476  -0.228   1.649  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.906  -0.211   0.369  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.198  -0.668   0.130  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.262  -1.780  -0.627  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.256  -2.035  -1.481  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.774  -1.800  -2.923  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.690  -2.675  -3.173  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.598  -1.431  -1.248  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.561  -2.349  -0.820  0.00  0.00           O+0
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HETATM   31  O   UNK     0       6.470   0.745  -0.826  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.137   0.383  -0.335  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.237   1.456   0.583  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.192  -0.831   1.972  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.176  -2.088   2.013  0.00  0.00           C+0
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HETATM   42  H   UNK     0      -4.587  -2.652   0.133  0.00  0.00           H+0
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HETATM   77  H   UNK     0       4.648   1.158   1.414  0.00  0.00           H+0
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HETATM   86  H   UNK     0      -1.337  -2.311  -2.667  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.724  -3.342  -2.214  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41   45                                             
CONECT    4    3    5   46                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7   48                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    9   50   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   54   55                                             
CONECT   11   10   12   13   56                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   60                                                  
CONECT   17   16   18   61                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   21   64   65                                             
CONECT   21   20   22   34   66                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   32   67                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   28   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   26   71                                                       
CONECT   28   25   29   30   72                                             
CONECT   29   28   73                                                       
CONECT   30   28   31   32   74                                             
CONECT   31   30   75                                                       
CONECT   32   30   33   23   76                                             
CONECT   33   32   77                                                       
CONECT   34   21   35   78                                                  
CONECT   35   34   36   79                                                  
CONECT   36   35   37   80                                                  
CONECT   37   36   38   81                                                  
CONECT   38   37   39   82   83                                             
CONECT   39   38   40   41   84                                             
CONECT   40   39   85                                                       
CONECT   41   39    3   86   87                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

RDKit          3D

87 88  0  0  0  0  0  0  0  0999 V2000
   -4.0020   -1.8575    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -1.7862    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.4931   -1.1894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6720   -0.3659   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.6050   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.7393   -3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.0673   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.3540   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0119    3.6063    1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3601    4.7040    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    2.5020    1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    2.5257    2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.6156    3.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2631    3.9140    2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    3.3564    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    2.1637    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4756   -0.2284    1.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2617   -1.7804   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4518    1.4055    2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.1963    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.7028    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.9639    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -3.1677   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.7909   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9755   -1.0740   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -2.3160    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.5136    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6482    1.1583    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1950   -3.7631    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  1 42  1  0
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  3 45  1  6
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 40 85  1  0
 41 86  1  0
 41 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₁₀

Average Mass

578.6990 Da

Monoisotopic Mass

578.30910 Da

IUPAC Name

(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14-hydroxy-16-methoxy-24-methyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

Traditional Name

(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14-hydroxy-16-methoxy-24-methyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](O)C\C=C/C=C\[C@H](C\C=C/C=C\C(=O)O[C@H](C)CCC\C=C/C=C\1)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H46O10/c1-22-14-8-4-3-5-10-18-25(38-2)20-23(33)15-9-6-11-16-24(17-12-7-13-19-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3,5-7,9-13,16,18-19,22-26,28-33,35-37H,4,8,14-15,17,20-21H2,1-2H3/b5-3-,9-6-,12-7-,16-11-,18-10-,19-13-/t22-,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1

InChI Key

RQTSCDVSKIOZMR-LTSOVUDXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacillus	NPAtlas	23488669

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.1	ALOGPS
logP	2.39	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	160.64 m³·mol⁻¹	ChemAxon
Polarizability	60.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Gageomacrolactin 2 (NP0011595)

MOL for NP0011595 (Gageomacrolactin 2)

3D MOL for NP0011595 (Gageomacrolactin 2)

3D SDF for NP0011595 (Gageomacrolactin 2)

3D-SDF for NP0011595 (Gageomacrolactin 2)

PDB for NP0011595 (Gageomacrolactin 2)

3D PDB for NP0011595 (Gageomacrolactin 2)

SMILES for NP0011595 (Gageomacrolactin 2)

INCHI for NP0011595 (Gageomacrolactin 2)

Structure for NP0011595 (Gageomacrolactin 2)

3D Structure for NP0011595 (Gageomacrolactin 2)